REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hk0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KHGIYYSYWE HEWSAKFGPY IEKVAKLGFD IIEVAAHHIN EYSDAELATI DATA SEQUENCE RKSAKDNGII LTAGIGPSKT KNLSSEDAAV RAAGKAFFER TLSNVAKLDI DATA SEQUENCE HTIGGALHSY WPIDYSQPVD KAGDYARGVE GINGIADFAN DLGINLCIEV DATA SEQUENCE LNRFENHVLN TAAEGVAFVK DVGKNNVKVX LDTFHXNIEE DSFGDAIRTA DATA SEQUENCE GPLLGHFHTG ESNRRVPGKG RXPWHEIGLA LRDINYTGAV IXEPFVKTGG DATA SEQUENCE TIGSDIKVWR DLSGGADIAK XDEDARNALA FSRFVLGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.569 176.600 -0.051 0.000 0.988 2 K CA 0.000 56.314 56.287 0.044 0.000 0.838 2 K CB 0.000 32.545 32.500 0.075 0.000 1.064 3 H N -0.492 118.672 119.070 0.156 0.000 2.495 3 H HA 0.696 5.252 4.556 -0.000 0.000 0.348 3 H C 0.034 175.560 175.328 0.331 0.000 1.113 3 H CA -0.203 55.971 56.048 0.211 0.000 1.195 3 H CB 2.139 31.990 29.762 0.149 0.000 1.521 3 H HN 0.765 nan 8.280 nan 0.000 0.509 4 G N 0.938 109.992 108.800 0.423 0.000 2.866 4 G HA2 0.601 4.561 3.960 -0.000 0.000 0.289 4 G HA3 0.601 4.561 3.960 -0.000 0.000 0.289 4 G C -1.526 173.427 174.900 0.088 0.000 1.396 4 G CA -0.736 44.566 45.100 0.335 0.000 0.848 4 G HN 0.654 nan 8.290 nan 0.000 0.515 5 I N -1.132 119.299 120.570 -0.231 0.000 2.752 5 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 5 I C -1.752 174.291 176.117 -0.124 0.000 1.219 5 I CA -1.145 59.937 61.300 -0.365 0.000 1.030 5 I CB 2.287 39.755 38.000 -0.887 0.000 1.259 5 I HN 0.523 nan 8.210 nan 0.000 0.423 6 Y N 7.762 127.891 120.300 -0.285 0.000 2.480 6 Y HA 0.115 4.665 4.550 -0.000 0.000 0.341 6 Y C 0.573 176.393 175.900 -0.132 0.000 1.031 6 Y CA -0.658 57.342 58.100 -0.168 0.000 1.295 6 Y CB 0.456 38.760 38.460 -0.262 0.000 1.162 6 Y HN 0.612 nan 8.280 nan 0.000 0.523 7 Y N 1.644 121.783 120.300 -0.269 0.000 2.384 7 Y HA -0.146 4.404 4.550 -0.000 0.000 0.289 7 Y C 1.685 177.335 175.900 -0.416 0.000 1.152 7 Y CA 1.464 59.419 58.100 -0.243 0.000 1.258 7 Y CB -1.019 37.260 38.460 -0.302 0.000 0.979 7 Y HN 0.459 nan 8.280 nan 0.000 0.549 8 S N 0.123 114.904 115.700 -1.532 0.000 2.595 8 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 8 S C 1.448 175.671 174.600 -0.629 0.000 0.974 8 S CA 0.763 58.286 58.200 -1.129 0.000 0.942 8 S CB -0.883 61.794 63.200 -0.871 0.000 0.766 8 S HN 0.758 nan 8.310 nan 0.000 0.536 9 Y N 0.998 120.843 120.300 -0.759 0.000 2.207 9 Y HA -0.152 4.398 4.550 -0.000 0.000 0.287 9 Y C 1.529 177.036 175.900 -0.655 0.000 1.156 9 Y CA 1.270 58.894 58.100 -0.793 0.000 1.182 9 Y CB -0.291 37.555 38.460 -1.023 0.000 0.979 9 Y HN 0.380 nan 8.280 nan 0.000 0.521 10 W N 1.405 122.406 121.300 -0.497 0.000 3.256 10 W HA 0.134 4.794 4.660 -0.000 0.000 0.269 10 W C 0.217 176.474 176.519 -0.436 0.000 1.310 10 W CA 0.239 57.316 57.345 -0.447 0.000 1.673 10 W CB 0.063 29.470 29.460 -0.088 0.000 1.115 10 W HN 0.099 nan 8.180 nan 0.000 0.686 11 E N -1.057 118.921 120.200 -0.371 0.000 2.370 11 E HA 0.234 4.584 4.350 -0.000 0.000 0.259 11 E C 0.521 176.735 176.600 -0.644 0.000 0.947 11 E CA -0.460 55.685 56.400 -0.425 0.000 0.809 11 E CB 1.063 30.602 29.700 -0.268 0.000 1.300 11 E HN 0.033 nan 8.360 nan 0.000 0.419 12 H N -0.534 118.423 119.070 -0.189 0.000 3.241 12 H HA 0.313 4.869 4.556 0.000 0.000 0.260 12 H C -0.309 174.835 175.328 -0.306 0.000 1.084 12 H CA 0.177 56.086 56.048 -0.233 0.000 1.203 12 H CB 1.561 31.242 29.762 -0.135 0.000 1.524 12 H HN 0.278 nan 8.280 nan 0.000 0.521 13 E N -0.243 119.854 120.200 -0.171 0.000 2.248 13 E HA 0.170 4.520 4.350 -0.000 0.000 0.267 13 E C -0.344 176.192 176.600 -0.107 0.000 0.877 13 E CA -0.560 55.751 56.400 -0.148 0.000 0.759 13 E CB 1.057 30.773 29.700 0.026 0.000 1.182 13 E HN 0.071 nan 8.360 nan 0.000 0.418 14 W N 1.624 122.996 121.300 0.120 0.000 2.465 14 W HA -0.119 4.541 4.660 0.000 0.000 0.268 14 W C 1.907 178.646 176.519 0.366 0.000 1.242 14 W CA 0.902 58.355 57.345 0.180 0.000 1.248 14 W CB 0.150 29.733 29.460 0.206 0.000 1.118 14 W HN 0.549 nan 8.180 nan 0.000 0.587 15 S N 0.127 116.120 115.700 0.489 0.000 2.515 15 S HA 0.201 4.671 4.470 -0.000 0.000 0.231 15 S C 1.180 175.966 174.600 0.311 0.000 0.987 15 S CA 0.165 58.589 58.200 0.373 0.000 0.936 15 S CB -0.662 62.662 63.200 0.207 0.000 0.766 15 S HN 0.081 nan 8.310 nan 0.000 0.528 16 A N 2.080 125.096 122.820 0.326 0.000 2.546 16 A HA 0.279 4.599 4.320 -0.000 0.000 0.243 16 A C 0.354 178.211 177.584 0.455 0.000 1.063 16 A CA -0.146 52.075 52.037 0.307 0.000 0.757 16 A CB 0.009 19.164 19.000 0.259 0.000 0.991 16 A HN 0.529 nan 8.150 nan 0.000 0.503 17 K N 1.214 121.793 120.400 0.298 0.000 2.237 17 K HA 0.278 4.598 4.320 -0.000 0.000 0.270 17 K C 0.266 176.985 176.600 0.199 0.000 1.015 17 K CA 0.003 56.417 56.287 0.211 0.000 0.949 17 K CB 0.433 32.956 32.500 0.038 0.000 0.976 17 K HN 0.740 nan 8.250 nan 0.000 0.472 18 F N -0.079 119.842 119.950 -0.048 0.000 2.797 18 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 18 F C 1.445 177.207 175.800 -0.064 0.000 1.130 18 F CA -0.266 57.490 58.000 -0.407 0.000 1.387 18 F CB -0.648 37.736 39.000 -1.027 0.000 1.107 18 F HN 0.647 nan 8.300 nan 0.000 0.577 19 G N 2.254 110.880 108.800 -0.289 0.000 2.599 19 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 19 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 19 G C -0.553 174.323 174.900 -0.041 0.000 1.193 19 G CA 1.255 46.241 45.100 -0.190 0.000 0.778 19 G HN 0.347 nan 8.290 nan 0.000 0.589 20 P HA -0.020 nan 4.420 nan 0.000 0.222 20 P C 0.869 178.020 177.300 -0.248 0.000 1.147 20 P CA 0.686 63.681 63.100 -0.175 0.000 0.790 20 P CB -0.084 31.460 31.700 -0.261 0.000 0.780 21 Y N -1.235 119.044 120.300 -0.036 0.000 2.516 21 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 21 Y C 2.173 178.060 175.900 -0.022 0.000 1.131 21 Y CA 0.436 58.508 58.100 -0.046 0.000 1.281 21 Y CB -0.795 37.691 38.460 0.044 0.000 1.013 21 Y HN -0.090 nan 8.280 nan 0.000 0.554 22 I N 0.100 120.747 120.570 0.128 0.000 2.127 22 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 22 I C 2.486 178.633 176.117 0.050 0.000 1.075 22 I CA 1.958 63.315 61.300 0.095 0.000 1.334 22 I CB -0.249 37.804 38.000 0.088 0.000 1.040 22 I HN 0.262 nan 8.210 nan 0.000 0.405 23 E N 1.199 121.399 120.200 0.000 0.000 2.158 23 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 23 E C 2.222 178.802 176.600 -0.033 0.000 0.982 23 E CA 0.796 57.186 56.400 -0.016 0.000 0.823 23 E CB 0.105 29.780 29.700 -0.042 0.000 0.766 23 E HN 0.308 nan 8.360 nan 0.000 0.468 24 K N 0.321 120.665 120.400 -0.094 0.000 2.002 24 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 24 K C 2.013 178.589 176.600 -0.040 0.000 1.048 24 K CA 1.481 57.680 56.287 -0.148 0.000 0.930 24 K CB -0.021 32.263 32.500 -0.358 0.000 0.714 24 K HN 0.039 nan 8.250 nan 0.000 0.438 25 V N 1.457 121.386 119.914 0.025 0.000 2.407 25 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 25 V C 2.472 178.726 176.094 0.267 0.000 1.055 25 V CA 1.907 64.311 62.300 0.174 0.000 1.049 25 V CB -0.612 31.299 31.823 0.147 0.000 0.662 25 V HN 0.518 nan 8.190 nan 0.000 0.455 26 A N -0.261 122.656 122.820 0.162 0.000 1.898 26 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 26 A C 2.254 179.912 177.584 0.123 0.000 1.181 26 A CA 1.741 53.867 52.037 0.149 0.000 0.620 26 A CB -0.412 18.642 19.000 0.091 0.000 0.819 26 A HN 0.524 nan 8.150 nan 0.000 0.442 27 K N -0.405 120.045 120.400 0.084 0.000 2.362 27 K HA 0.072 4.392 4.320 -0.000 0.000 0.200 27 K C 1.380 178.028 176.600 0.080 0.000 1.046 27 K CA 0.668 56.989 56.287 0.057 0.000 0.952 27 K CB -0.245 32.267 32.500 0.020 0.000 0.753 27 K HN 0.455 nan 8.250 nan 0.000 0.466 28 L N -0.541 120.776 121.223 0.157 0.000 2.492 28 L HA 0.012 4.352 4.340 -0.000 0.000 0.223 28 L C 1.246 178.153 176.870 0.062 0.000 1.132 28 L CA 0.613 55.567 54.840 0.189 0.000 0.850 28 L CB 0.042 42.361 42.059 0.433 0.000 0.966 28 L HN 0.477 nan 8.230 nan 0.000 0.454 29 G N -0.894 107.945 108.800 0.066 0.000 2.179 29 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 29 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 29 G C 0.157 175.014 174.900 -0.071 0.000 0.990 29 G CA -0.614 44.458 45.100 -0.046 0.000 0.646 29 G HN 0.116 nan 8.290 nan 0.000 0.517 30 F N 1.813 121.816 119.950 0.088 0.000 2.506 30 F HA 0.346 4.873 4.527 -0.000 0.000 0.351 30 F C 1.550 177.413 175.800 0.104 0.000 1.136 30 F CA 0.315 58.381 58.000 0.110 0.000 1.298 30 F CB 0.657 39.741 39.000 0.139 0.000 1.145 30 F HN -0.045 nan 8.300 nan 0.000 0.593 31 D N 1.887 122.468 120.400 0.302 0.000 2.249 31 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 31 D C 0.507 176.932 176.300 0.208 0.000 0.962 31 D CA 1.318 55.444 54.000 0.210 0.000 0.860 31 D CB 0.485 41.396 40.800 0.185 0.000 0.955 31 D HN 0.244 nan 8.370 nan 0.000 0.505 32 I N 0.561 121.285 120.570 0.258 0.000 2.730 32 I HA 0.356 4.526 4.170 -0.000 0.000 0.298 32 I C -0.876 175.336 176.117 0.158 0.000 1.089 32 I CA -0.974 60.441 61.300 0.191 0.000 1.041 32 I CB 3.432 41.546 38.000 0.190 0.000 1.235 32 I HN -0.250 nan 8.210 nan 0.000 0.423 33 I N 4.150 124.782 120.570 0.104 0.000 2.436 33 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 33 I C -0.741 175.416 176.117 0.067 0.000 1.010 33 I CA -0.221 61.121 61.300 0.071 0.000 1.098 33 I CB 1.689 39.729 38.000 0.065 0.000 1.266 33 I HN 0.678 nan 8.210 nan 0.000 0.434 34 E N 7.028 127.311 120.200 0.139 0.000 2.191 34 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 34 E C -1.246 175.541 176.600 0.311 0.000 0.972 34 E CA -0.679 55.840 56.400 0.198 0.000 0.804 34 E CB 1.705 31.561 29.700 0.259 0.000 1.110 34 E HN 0.511 nan 8.360 nan 0.000 0.394 35 V N 0.312 120.303 119.914 0.129 0.000 3.155 35 V HA 0.887 5.007 4.120 -0.000 0.000 0.313 35 V C -0.533 175.689 176.094 0.214 0.000 1.162 35 V CA -0.916 61.441 62.300 0.095 0.000 1.048 35 V CB 1.376 32.722 31.823 -0.796 0.000 1.092 35 V HN 0.760 nan 8.190 nan 0.000 0.447 36 A N 0.438 123.383 122.820 0.209 0.000 2.276 36 A HA 0.781 5.101 4.320 -0.000 0.000 0.300 36 A C 1.283 178.892 177.584 0.041 0.000 1.235 36 A CA 0.052 52.170 52.037 0.134 0.000 0.867 36 A CB 0.706 19.759 19.000 0.089 0.000 1.137 36 A HN 2.006 nan 8.150 nan 0.000 0.527 37 A N 2.207 125.082 122.820 0.091 0.000 1.978 37 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 37 A C 1.865 179.534 177.584 0.143 0.000 1.170 37 A CA 1.856 53.941 52.037 0.080 0.000 0.636 37 A CB -0.947 18.066 19.000 0.020 0.000 0.810 37 A HN 1.100 nan 8.150 nan 0.000 0.448 38 H N -1.702 117.468 119.070 0.167 0.000 2.456 38 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 38 H C 1.638 177.166 175.328 0.334 0.000 1.079 38 H CA 1.775 57.982 56.048 0.265 0.000 1.322 38 H CB -0.698 29.263 29.762 0.332 0.000 1.388 38 H HN 0.576 nan 8.280 nan 0.000 0.538 39 H N 1.017 119.874 119.070 -0.355 0.000 2.421 39 H HA 0.036 4.592 4.556 -0.000 0.000 0.298 39 H C 2.544 177.900 175.328 0.046 0.000 1.087 39 H CA 1.203 57.147 56.048 -0.173 0.000 1.330 39 H CB -0.188 29.613 29.762 0.066 0.000 1.388 39 H HN 0.383 nan 8.280 nan 0.000 0.526 40 I N 0.434 121.220 120.570 0.359 0.000 2.454 40 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 40 I C 1.405 177.666 176.117 0.240 0.000 1.156 40 I CA 0.880 62.422 61.300 0.403 0.000 1.433 40 I CB -0.171 37.994 38.000 0.274 0.000 1.082 40 I HN 0.241 nan 8.210 nan 0.000 0.432 41 N N 0.726 119.509 118.700 0.138 0.000 2.512 41 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 41 N C 1.459 176.994 175.510 0.041 0.000 1.073 41 N CA 0.792 53.898 53.050 0.093 0.000 0.911 41 N CB -0.066 38.491 38.487 0.116 0.000 0.964 41 N HN 0.413 nan 8.380 nan 0.000 0.447 42 E N -0.253 119.907 120.200 -0.067 0.000 2.400 42 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 42 E C -0.148 176.309 176.600 -0.239 0.000 1.012 42 E CA 0.132 56.409 56.400 -0.206 0.000 0.875 42 E CB 0.064 29.534 29.700 -0.384 0.000 0.859 42 E HN 0.363 nan 8.360 nan 0.000 0.498 43 Y N 1.341 121.645 120.300 0.005 0.000 2.335 43 Y HA 0.119 4.669 4.550 -0.000 0.000 0.323 43 Y C 1.265 177.167 175.900 0.004 0.000 1.224 43 Y CA -0.929 57.166 58.100 -0.009 0.000 1.241 43 Y CB 0.797 39.248 38.460 -0.015 0.000 1.235 43 Y HN -0.211 nan 8.280 nan 0.000 0.492 44 S N 0.127 115.932 115.700 0.175 0.000 2.614 44 S HA 0.081 4.551 4.470 -0.000 0.000 0.265 44 S C 0.557 175.210 174.600 0.088 0.000 1.303 44 S CA -0.701 57.558 58.200 0.098 0.000 1.000 44 S CB 0.860 64.100 63.200 0.067 0.000 0.935 44 S HN 0.670 nan 8.310 nan 0.000 0.551 45 D N 1.374 121.809 120.400 0.059 0.000 2.182 45 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 45 D C 2.140 178.456 176.300 0.026 0.000 0.986 45 D CA 1.712 55.738 54.000 0.043 0.000 0.847 45 D CB -0.718 40.102 40.800 0.033 0.000 0.942 45 D HN 0.709 nan 8.370 nan 0.000 0.467 46 A N 1.093 123.928 122.820 0.024 0.000 1.877 46 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 46 A C 2.084 179.664 177.584 -0.007 0.000 1.186 46 A CA 1.436 53.478 52.037 0.009 0.000 0.620 46 A CB -0.512 18.494 19.000 0.011 0.000 0.822 46 A HN 0.209 nan 8.150 nan 0.000 0.443 47 E N -0.125 120.077 120.200 0.003 0.000 2.153 47 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 47 E C 1.924 178.443 176.600 -0.136 0.000 0.988 47 E CA 1.013 57.383 56.400 -0.050 0.000 0.811 47 E CB -0.286 29.434 29.700 0.032 0.000 0.746 47 E HN 0.620 nan 8.360 nan 0.000 0.466 48 L N 0.543 121.725 121.223 -0.069 0.000 2.027 48 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 48 L C 2.600 179.437 176.870 -0.054 0.000 1.074 48 L CA 0.977 55.774 54.840 -0.071 0.000 0.745 48 L CB -0.455 41.611 42.059 0.012 0.000 0.898 48 L HN 0.148 nan 8.230 nan 0.000 0.433 49 A N -0.547 122.255 122.820 -0.031 0.000 1.972 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 49 A C 2.330 179.893 177.584 -0.034 0.000 1.169 49 A CA 2.239 54.263 52.037 -0.023 0.000 0.635 49 A CB -0.800 18.193 19.000 -0.012 0.000 0.810 49 A HN 0.404 nan 8.150 nan 0.000 0.446 50 T N 0.170 114.693 114.554 -0.052 0.000 2.777 50 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 50 T C 1.783 176.442 174.700 -0.069 0.000 1.040 50 T CA 1.402 63.466 62.100 -0.059 0.000 1.141 50 T CB -0.341 68.484 68.868 -0.073 0.000 0.868 50 T HN 0.443 nan 8.240 nan 0.000 0.444 51 I N 0.518 121.026 120.570 -0.102 0.000 2.252 51 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 51 I C 2.893 178.997 176.117 -0.022 0.000 1.102 51 I CA 1.119 62.370 61.300 -0.082 0.000 1.385 51 I CB -0.328 37.593 38.000 -0.132 0.000 1.064 51 I HN 0.095 nan 8.210 nan 0.000 0.414 52 R N 1.122 121.608 120.500 -0.023 0.000 2.096 52 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 52 R C 2.348 178.646 176.300 -0.004 0.000 1.127 52 R CA 1.545 57.640 56.100 -0.008 0.000 0.968 52 R CB -0.115 30.179 30.300 -0.010 0.000 0.861 52 R HN 0.272 nan 8.270 nan 0.000 0.440 53 K N -0.301 120.092 120.400 -0.011 0.000 2.057 53 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 53 K C 2.094 178.692 176.600 -0.004 0.000 1.050 53 K CA 1.524 57.807 56.287 -0.007 0.000 0.935 53 K CB -0.177 32.316 32.500 -0.012 0.000 0.715 53 K HN 0.032 nan 8.250 nan 0.000 0.439 54 S N 0.205 115.899 115.700 -0.010 0.000 2.370 54 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 54 S C 1.967 176.573 174.600 0.010 0.000 1.033 54 S CA 1.454 59.651 58.200 -0.006 0.000 1.011 54 S CB -0.284 62.907 63.200 -0.015 0.000 0.852 54 S HN 0.453 nan 8.310 nan 0.000 0.457 55 A N 1.770 124.601 122.820 0.017 0.000 1.877 55 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 55 A C 2.211 179.812 177.584 0.028 0.000 1.186 55 A CA 1.447 53.501 52.037 0.029 0.000 0.620 55 A CB -0.508 18.509 19.000 0.029 0.000 0.822 55 A HN 0.455 nan 8.150 nan 0.000 0.443 56 K N 0.181 120.593 120.400 0.021 0.000 2.057 56 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 56 K C 1.489 178.101 176.600 0.019 0.000 1.050 56 K CA 1.483 57.782 56.287 0.021 0.000 0.935 56 K CB -0.674 31.835 32.500 0.017 0.000 0.715 56 K HN 0.437 nan 8.250 nan 0.000 0.439 57 D N 0.946 121.353 120.400 0.013 0.000 2.123 57 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 57 D C 1.296 177.604 176.300 0.014 0.000 0.992 57 D CA 0.915 54.920 54.000 0.009 0.000 0.833 57 D CB -0.221 40.581 40.800 0.002 0.000 0.954 57 D HN 0.161 nan 8.370 nan 0.000 0.455 58 N N -0.067 118.644 118.700 0.019 0.000 2.461 58 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 58 N C 0.912 176.445 175.510 0.038 0.000 1.134 58 N CA 0.709 53.775 53.050 0.026 0.000 0.878 58 N CB 0.749 39.254 38.487 0.030 0.000 0.972 58 N HN 0.170 nan 8.380 nan 0.000 0.456 59 G N 1.802 110.623 108.800 0.036 0.000 2.283 59 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 59 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 59 G C -0.004 174.932 174.900 0.059 0.000 1.029 59 G CA 0.366 45.491 45.100 0.043 0.000 0.840 59 G HN 0.433 nan 8.290 nan 0.000 0.505 60 I N -0.556 120.052 120.570 0.064 0.000 2.693 60 I HA 0.726 4.896 4.170 -0.000 0.000 0.303 60 I C 0.279 176.439 176.117 0.073 0.000 1.025 60 I CA -1.729 59.621 61.300 0.083 0.000 1.086 60 I CB 1.515 39.574 38.000 0.098 0.000 1.268 60 I HN 0.037 nan 8.210 nan 0.000 0.440 61 I N 6.011 126.633 120.570 0.086 0.000 2.577 61 I HA 0.315 4.485 4.170 -0.000 0.000 0.305 61 I C -1.035 175.119 176.117 0.061 0.000 0.986 61 I CA -0.809 60.536 61.300 0.075 0.000 1.189 61 I CB 1.747 39.802 38.000 0.092 0.000 1.355 61 I HN 0.328 nan 8.210 nan 0.000 0.476 62 L N 3.787 125.027 121.223 0.028 0.000 2.334 62 L HA 0.569 4.909 4.340 -0.000 0.000 0.276 62 L C -0.117 176.751 176.870 -0.004 0.000 1.014 62 L CA 0.091 54.924 54.840 -0.012 0.000 0.815 62 L CB 1.925 43.942 42.059 -0.071 0.000 1.268 62 L HN 0.539 nan 8.230 nan 0.000 0.428 63 T N 1.643 116.200 114.554 0.006 0.000 2.906 63 T HA 0.920 5.270 4.350 -0.000 0.000 0.295 63 T C -1.163 173.533 174.700 -0.006 0.000 1.075 63 T CA -0.586 61.522 62.100 0.014 0.000 1.005 63 T CB 2.058 70.993 68.868 0.112 0.000 1.136 63 T HN 0.681 nan 8.240 nan 0.000 0.498 64 A N 0.737 123.542 122.820 -0.025 0.000 2.539 64 A HA 0.904 5.223 4.320 -0.000 0.000 0.296 64 A C -0.253 177.333 177.584 0.003 0.000 1.073 64 A CA -0.660 51.373 52.037 -0.008 0.000 0.700 64 A CB 1.691 20.671 19.000 -0.034 0.000 1.296 64 A HN 1.026 nan 8.150 nan 0.000 0.405 65 G N -0.053 108.761 108.800 0.024 0.000 2.432 65 G HA2 0.641 4.601 3.960 -0.000 0.000 0.331 65 G HA3 0.641 4.601 3.960 -0.000 0.000 0.331 65 G C -0.963 173.951 174.900 0.024 0.000 1.170 65 G CA -0.559 44.544 45.100 0.006 0.000 0.943 65 G HN 0.669 nan 8.290 nan 0.000 0.483 66 I N 0.579 121.164 120.570 0.025 0.000 2.498 66 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 66 I C 0.193 176.329 176.117 0.031 0.000 1.032 66 I CA -0.923 60.395 61.300 0.029 0.000 1.073 66 I CB 2.653 40.637 38.000 -0.026 0.000 1.251 66 I HN 0.612 nan 8.210 nan 0.000 0.426 67 G N 6.378 115.183 108.800 0.009 0.000 3.039 67 G HA2 0.607 4.567 3.960 -0.000 0.000 0.329 67 G HA3 0.607 4.567 3.960 -0.000 0.000 0.329 67 G C -2.752 172.178 174.900 0.049 0.000 1.361 67 G CA -1.081 44.021 45.100 0.002 0.000 1.088 67 G HN 0.273 nan 8.290 nan 0.000 0.501 68 P HA 0.186 nan 4.420 nan 0.000 0.268 68 P C 0.510 177.884 177.300 0.122 0.000 1.208 68 P CA -0.156 63.017 63.100 0.121 0.000 0.777 68 P CB 1.039 32.898 31.700 0.264 0.000 0.875 69 S N 0.569 116.260 115.700 -0.014 0.000 2.758 69 S HA 0.347 4.817 4.470 -0.000 0.000 0.292 69 S C 0.921 175.410 174.600 -0.185 0.000 1.131 69 S CA -0.677 57.507 58.200 -0.026 0.000 0.997 69 S CB 1.172 64.290 63.200 -0.136 0.000 1.111 69 S HN 0.265 nan 8.310 nan 0.000 0.552 70 K N 0.238 120.458 120.400 -0.299 0.000 2.209 70 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 70 K C 1.835 178.168 176.600 -0.445 0.000 1.048 70 K CA 1.650 57.535 56.287 -0.670 0.000 0.940 70 K CB -0.542 31.714 32.500 -0.406 0.000 0.729 70 K HN 0.867 nan 8.250 nan 0.000 0.451 71 T N -1.676 112.714 114.554 -0.272 0.000 3.044 71 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 71 T C 0.440 175.039 174.700 -0.168 0.000 1.081 71 T CA -0.137 61.844 62.100 -0.198 0.000 1.040 71 T CB 0.170 68.947 68.868 -0.153 0.000 0.962 71 T HN -0.043 nan 8.240 nan 0.000 0.506 72 K N 2.789 123.080 120.400 -0.182 0.000 2.723 72 K HA 0.359 4.679 4.320 -0.000 0.000 0.229 72 K C -0.993 175.598 176.600 -0.015 0.000 1.022 72 K CA -0.573 55.644 56.287 -0.116 0.000 1.045 72 K CB 0.873 33.225 32.500 -0.246 0.000 1.227 72 K HN 0.501 nan 8.250 nan 0.000 0.516 73 N N 1.966 120.689 118.700 0.038 0.000 2.825 73 N HA 0.244 4.984 4.740 -0.000 0.000 0.253 73 N C -0.061 175.524 175.510 0.125 0.000 1.426 73 N CA -0.828 52.310 53.050 0.146 0.000 0.851 73 N CB 1.148 39.709 38.487 0.123 0.000 1.470 73 N HN 0.127 nan 8.380 nan 0.000 0.517 74 L N 0.300 121.605 121.223 0.138 0.000 2.592 74 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 74 L C 1.776 178.687 176.870 0.068 0.000 1.127 74 L CA 0.488 55.368 54.840 0.068 0.000 0.884 74 L CB -0.124 41.933 42.059 -0.003 0.000 1.065 74 L HN 0.717 nan 8.230 nan 0.000 0.457 75 S N -2.744 113.013 115.700 0.095 0.000 2.523 75 S HA 0.065 4.535 4.470 -0.000 0.000 0.217 75 S C 0.959 175.618 174.600 0.098 0.000 0.996 75 S CA -0.371 57.893 58.200 0.107 0.000 0.921 75 S CB 0.171 63.450 63.200 0.131 0.000 0.829 75 S HN 0.195 nan 8.310 nan 0.000 0.495 76 S N 2.256 117.992 115.700 0.060 0.000 2.558 76 S HA -0.012 4.458 4.470 -0.000 0.000 0.287 76 S C 1.386 176.002 174.600 0.027 0.000 1.321 76 S CA 0.176 58.388 58.200 0.021 0.000 1.048 76 S CB 0.472 63.642 63.200 -0.049 0.000 0.844 76 S HN 0.657 nan 8.310 nan 0.000 0.512 77 E N 2.031 122.246 120.200 0.024 0.000 2.208 77 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 77 E C 0.089 176.693 176.600 0.007 0.000 0.988 77 E CA 0.419 56.833 56.400 0.024 0.000 0.828 77 E CB -0.182 29.533 29.700 0.024 0.000 0.763 77 E HN 0.607 nan 8.360 nan 0.000 0.478 78 D N 0.816 121.211 120.400 -0.009 0.000 2.339 78 D HA 0.144 4.784 4.640 -0.000 0.000 0.256 78 D C 0.813 177.106 176.300 -0.012 0.000 1.214 78 D CA 0.272 54.262 54.000 -0.016 0.000 0.877 78 D CB 1.437 42.217 40.800 -0.034 0.000 1.111 78 D HN 0.126 nan 8.370 nan 0.000 0.478 79 A N 4.104 126.920 122.820 -0.006 0.000 2.024 79 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 79 A C 2.059 179.640 177.584 -0.005 0.000 1.164 79 A CA 1.827 53.862 52.037 -0.003 0.000 0.643 79 A CB -0.446 18.553 19.000 -0.001 0.000 0.806 79 A HN 0.656 nan 8.150 nan 0.000 0.451 80 A N -0.779 122.034 122.820 -0.011 0.000 1.968 80 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 80 A C 2.160 179.734 177.584 -0.017 0.000 1.169 80 A CA 1.497 53.526 52.037 -0.013 0.000 0.638 80 A CB -0.609 18.380 19.000 -0.018 0.000 0.812 80 A HN 0.342 nan 8.150 nan 0.000 0.446 81 V N 0.157 120.054 119.914 -0.028 0.000 2.379 81 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 81 V C 2.583 178.672 176.094 -0.009 0.000 1.044 81 V CA 1.970 64.245 62.300 -0.040 0.000 1.036 81 V CB -0.781 30.995 31.823 -0.077 0.000 0.664 81 V HN 0.509 nan 8.190 nan 0.000 0.453 82 R N 0.349 120.849 120.500 0.001 0.000 2.096 82 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 82 R C 2.398 178.717 176.300 0.032 0.000 1.127 82 R CA 1.470 57.583 56.100 0.022 0.000 0.968 82 R CB -0.569 29.740 30.300 0.015 0.000 0.861 82 R HN 0.533 nan 8.270 nan 0.000 0.440 83 A N 1.263 124.095 122.820 0.020 0.000 1.930 83 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 83 A C 2.361 179.971 177.584 0.043 0.000 1.175 83 A CA 1.461 53.512 52.037 0.023 0.000 0.627 83 A CB -0.430 18.577 19.000 0.011 0.000 0.815 83 A HN 0.372 nan 8.150 nan 0.000 0.443 84 A N -0.396 122.447 122.820 0.039 0.000 1.930 84 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 84 A C 2.369 180.029 177.584 0.127 0.000 1.175 84 A CA 1.804 53.873 52.037 0.053 0.000 0.627 84 A CB -1.277 17.725 19.000 0.004 0.000 0.815 84 A HN 0.663 nan 8.150 nan 0.000 0.443 85 G N -0.237 108.647 108.800 0.140 0.000 2.421 85 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 85 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 85 G C 1.651 176.782 174.900 0.384 0.000 1.171 85 G CA 1.223 46.498 45.100 0.292 0.000 0.775 85 G HN 0.585 nan 8.290 nan 0.000 0.543 86 K N 0.546 121.061 120.400 0.192 0.000 2.026 86 K HA 0.021 4.340 4.320 -0.000 0.000 0.208 86 K C 2.795 179.457 176.600 0.103 0.000 1.048 86 K CA 1.362 57.717 56.287 0.114 0.000 0.929 86 K CB -0.350 32.158 32.500 0.014 0.000 0.713 86 K HN 0.195 nan 8.250 nan 0.000 0.439 87 A N 0.737 123.613 122.820 0.092 0.000 1.902 87 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 87 A C 2.025 179.674 177.584 0.108 0.000 1.181 87 A CA 1.491 53.563 52.037 0.059 0.000 0.623 87 A CB -0.862 18.176 19.000 0.064 0.000 0.818 87 A HN 0.549 nan 8.150 nan 0.000 0.443 88 F N -0.595 119.377 119.950 0.035 0.000 2.134 88 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 88 F C 1.884 177.679 175.800 -0.008 0.000 1.097 88 F CA 1.429 59.431 58.000 0.004 0.000 1.264 88 F CB -0.479 38.508 39.000 -0.020 0.000 1.001 88 F HN 0.209 nan 8.300 nan 0.000 0.479 89 F N 1.272 121.172 119.950 -0.085 0.000 2.075 89 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 89 F C 2.505 178.185 175.800 -0.200 0.000 1.113 89 F CA 2.135 60.030 58.000 -0.174 0.000 1.218 89 F CB -0.687 38.293 39.000 -0.034 0.000 0.984 89 F HN 0.006 nan 8.300 nan 0.000 0.472 90 E N -0.333 119.827 120.200 -0.068 0.000 2.110 90 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 90 E C 2.295 178.840 176.600 -0.092 0.000 0.988 90 E CA 1.115 57.292 56.400 -0.372 0.000 0.804 90 E CB -0.319 28.886 29.700 -0.826 0.000 0.745 90 E HN 0.360 nan 8.360 nan 0.000 0.458 91 R N 0.771 121.214 120.500 -0.095 0.000 2.073 91 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 91 R C 2.131 178.388 176.300 -0.070 0.000 1.134 91 R CA 1.881 57.956 56.100 -0.042 0.000 0.952 91 R CB -0.258 30.017 30.300 -0.043 0.000 0.850 91 R HN 0.058 nan 8.270 nan 0.000 0.433 92 T N 1.747 116.152 114.554 -0.248 0.000 2.746 92 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 92 T C 1.713 176.371 174.700 -0.070 0.000 1.039 92 T CA 1.042 62.985 62.100 -0.261 0.000 1.142 92 T CB -0.113 68.400 68.868 -0.590 0.000 0.866 92 T HN 0.067 nan 8.240 nan 0.000 0.444 93 L N 1.331 122.573 121.223 0.032 0.000 2.046 93 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 93 L C 2.734 179.684 176.870 0.133 0.000 1.077 93 L CA 1.441 56.367 54.840 0.144 0.000 0.747 93 L CB -1.288 40.972 42.059 0.336 0.000 0.896 93 L HN 0.174 nan 8.230 nan 0.000 0.432 94 S N -0.565 115.251 115.700 0.192 0.000 2.368 94 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 94 S C 1.792 176.427 174.600 0.059 0.000 1.030 94 S CA 1.510 59.785 58.200 0.126 0.000 0.999 94 S CB -0.483 62.822 63.200 0.175 0.000 0.844 94 S HN 0.560 nan 8.310 nan 0.000 0.459 95 N N 0.400 119.131 118.700 0.051 0.000 2.171 95 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 95 N C 1.632 177.162 175.510 0.033 0.000 1.021 95 N CA 0.851 53.929 53.050 0.045 0.000 0.854 95 N CB -0.103 38.416 38.487 0.052 0.000 0.994 95 N HN 0.085 nan 8.380 nan 0.000 0.426 96 V N 1.506 121.429 119.914 0.016 0.000 2.392 96 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 96 V C 2.271 178.337 176.094 -0.047 0.000 1.059 96 V CA 1.884 64.178 62.300 -0.010 0.000 1.051 96 V CB -0.711 31.101 31.823 -0.017 0.000 0.658 96 V HN 0.357 nan 8.190 nan 0.000 0.455 97 A N -0.592 122.202 122.820 -0.044 0.000 2.019 97 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 97 A C 2.181 179.727 177.584 -0.063 0.000 1.164 97 A CA 1.732 53.721 52.037 -0.079 0.000 0.644 97 A CB -0.425 18.541 19.000 -0.057 0.000 0.805 97 A HN 0.587 nan 8.150 nan 0.000 0.449 98 K N -0.580 119.805 120.400 -0.026 0.000 2.362 98 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 98 K C 0.693 177.282 176.600 -0.019 0.000 1.046 98 K CA 0.678 56.958 56.287 -0.011 0.000 0.952 98 K CB -0.141 32.367 32.500 0.013 0.000 0.753 98 K HN 0.462 nan 8.250 nan 0.000 0.466 99 L N 0.482 121.685 121.223 -0.033 0.000 2.818 99 L HA 0.098 4.438 4.340 -0.000 0.000 0.243 99 L C -0.253 176.572 176.870 -0.075 0.000 1.185 99 L CA -0.221 54.599 54.840 -0.034 0.000 0.988 99 L CB -0.073 41.979 42.059 -0.011 0.000 1.292 99 L HN 0.162 nan 8.230 nan 0.000 0.519 100 D N 1.323 121.653 120.400 -0.118 0.000 2.751 100 D HA -0.229 4.411 4.640 -0.000 0.000 0.233 100 D C -0.032 176.024 176.300 -0.407 0.000 1.149 100 D CA 0.649 54.522 54.000 -0.211 0.000 0.682 100 D CB -0.839 39.933 40.800 -0.047 0.000 1.068 100 D HN 0.288 nan 8.370 nan 0.000 0.429 101 I N 0.570 120.921 120.570 -0.366 0.000 2.395 101 I HA 0.125 4.295 4.170 -0.000 0.000 0.289 101 I C 1.401 177.240 176.117 -0.463 0.000 1.023 101 I CA -0.456 60.664 61.300 -0.299 0.000 1.350 101 I CB 1.049 38.961 38.000 -0.146 0.000 1.409 101 I HN 0.149 nan 8.210 nan 0.000 0.507 102 H N 3.389 122.452 119.070 -0.012 0.000 2.893 102 H HA 0.258 4.814 4.556 -0.000 0.000 0.270 102 H C -0.377 174.935 175.328 -0.027 0.000 1.095 102 H CA 0.138 56.177 56.048 -0.014 0.000 1.186 102 H CB 0.973 30.729 29.762 -0.011 0.000 1.562 102 H HN 0.428 nan 8.280 nan 0.000 0.536 103 T N 2.831 117.395 114.554 0.016 0.000 2.881 103 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 103 T C -0.370 174.262 174.700 -0.113 0.000 0.990 103 T CA -0.434 61.626 62.100 -0.067 0.000 0.976 103 T CB 1.766 70.540 68.868 -0.157 0.000 0.970 103 T HN -0.029 nan 8.240 nan 0.000 0.438 104 I N 2.993 123.517 120.570 -0.077 0.000 2.436 104 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 104 I C 0.543 176.639 176.117 -0.035 0.000 1.010 104 I CA -0.324 60.954 61.300 -0.036 0.000 1.098 104 I CB 1.430 39.460 38.000 0.049 0.000 1.266 104 I HN 0.800 nan 8.210 nan 0.000 0.434 105 G N 2.787 111.561 108.800 -0.043 0.000 2.680 105 G HA2 0.861 4.821 3.960 -0.000 0.000 0.290 105 G HA3 0.861 4.821 3.960 -0.000 0.000 0.290 105 G C -0.521 174.397 174.900 0.030 0.000 1.355 105 G CA -0.354 44.743 45.100 -0.005 0.000 0.903 105 G HN 0.994 nan 8.290 nan 0.000 0.474 106 G N -1.613 107.203 108.800 0.027 0.000 2.325 106 G HA2 0.485 4.445 3.960 -0.000 0.000 0.285 106 G HA3 0.485 4.445 3.960 -0.000 0.000 0.285 106 G C -0.035 174.913 174.900 0.080 0.000 1.303 106 G CA 0.103 45.222 45.100 0.031 0.000 0.970 106 G HN 1.857 nan 8.290 nan 0.000 0.490 107 A N 0.297 123.171 122.820 0.091 0.000 3.074 107 A HA 0.557 4.877 4.320 -0.000 0.000 0.251 107 A C 1.807 179.483 177.584 0.154 0.000 1.695 107 A CA 0.272 52.386 52.037 0.129 0.000 1.343 107 A CB -1.047 17.953 19.000 -0.001 0.000 1.078 107 A HN 0.895 nan 8.150 nan 0.000 0.644 108 L N 0.211 121.596 121.223 0.270 0.000 2.265 108 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 108 L C 2.376 179.368 176.870 0.203 0.000 1.117 108 L CA 1.225 56.259 54.840 0.323 0.000 0.782 108 L CB -0.715 41.504 42.059 0.266 0.000 0.914 108 L HN 0.847 nan 8.230 nan 0.000 0.441 109 H N -2.437 116.613 119.070 -0.033 0.000 2.548 109 H HA 0.218 4.774 4.556 -0.000 0.000 0.265 109 H C 1.135 176.471 175.328 0.014 0.000 0.969 109 H CA 0.565 56.583 56.048 -0.051 0.000 1.155 109 H CB 0.311 29.849 29.762 -0.372 0.000 1.394 109 H HN 0.248 nan 8.280 nan 0.000 0.570 110 S N -0.676 114.763 115.700 -0.437 0.000 3.952 110 S HA 0.567 5.037 4.470 -0.000 0.000 0.293 110 S C -1.594 173.034 174.600 0.046 0.000 1.090 110 S CA -0.101 57.918 58.200 -0.301 0.000 1.264 110 S CB 0.498 63.253 63.200 -0.742 0.000 1.393 110 S HN 0.471 nan 8.310 nan 0.000 0.757 111 Y N -1.565 118.682 120.300 -0.089 0.000 2.788 111 Y HA 0.757 5.307 4.550 -0.000 0.000 0.335 111 Y C -1.964 173.989 175.900 0.087 0.000 1.287 111 Y CA -1.418 56.690 58.100 0.013 0.000 1.068 111 Y CB 0.388 38.844 38.460 -0.007 0.000 1.340 111 Y HN 0.749 nan 8.280 nan 0.000 0.449 112 W N 2.746 124.048 121.300 0.003 0.000 3.032 112 W HA 0.669 5.329 4.660 -0.000 0.000 0.335 112 W C -2.405 174.168 176.519 0.090 0.000 1.154 112 W CA -2.183 55.114 57.345 -0.081 0.000 1.204 112 W CB 2.506 31.922 29.460 -0.072 0.000 1.416 112 W HN 0.397 nan 8.180 nan 0.000 0.521 113 P HA 0.178 nan 4.420 nan 0.000 0.215 113 P C -0.670 176.094 177.300 -0.893 0.000 1.157 113 P CA 1.214 63.281 63.100 -1.723 0.000 0.856 113 P CB 0.432 31.219 31.700 -1.521 0.000 0.786 114 I N -0.867 119.358 120.570 -0.574 0.000 7.121 114 I HA -0.150 4.020 4.170 -0.000 0.000 0.127 114 I C -0.798 174.968 176.117 -0.586 0.000 1.835 114 I CA -0.451 60.477 61.300 -0.621 0.000 2.037 114 I CB -0.571 36.884 38.000 -0.908 0.000 3.599 114 I HN 0.080 nan 8.210 nan 0.000 0.169 115 D N 7.043 127.224 120.400 -0.366 0.000 2.365 115 D HA 0.303 4.943 4.640 -0.000 0.000 0.237 115 D C 0.342 176.462 176.300 -0.299 0.000 1.190 115 D CA 0.131 53.974 54.000 -0.262 0.000 0.867 115 D CB 0.506 41.228 40.800 -0.130 0.000 1.050 115 D HN 0.283 nan 8.370 nan 0.000 0.491 116 Y N 1.603 121.869 120.300 -0.057 0.000 2.529 116 Y HA -0.008 4.542 4.550 -0.000 0.000 0.290 116 Y C 2.447 178.325 175.900 -0.038 0.000 1.177 116 Y CA 0.474 58.539 58.100 -0.057 0.000 1.305 116 Y CB -0.129 38.311 38.460 -0.034 0.000 1.047 116 Y HN 0.472 nan 8.280 nan 0.000 0.522 117 S N -1.429 114.317 115.700 0.076 0.000 2.453 117 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 117 S C 0.838 175.452 174.600 0.022 0.000 1.005 117 S CA 0.220 58.449 58.200 0.048 0.000 0.949 117 S CB -0.025 63.190 63.200 0.026 0.000 0.774 117 S HN 0.194 nan 8.310 nan 0.000 0.510 118 Q N 1.914 121.713 119.800 -0.001 0.000 2.221 118 Q HA 0.524 4.864 4.340 -0.000 0.000 0.242 118 Q C -2.666 173.328 176.000 -0.011 0.000 0.940 118 Q CA -2.208 53.585 55.803 -0.016 0.000 0.896 118 Q CB 0.385 29.099 28.738 -0.040 0.000 1.226 118 Q HN 0.199 nan 8.270 nan 0.000 0.463 119 P HA 0.136 nan 4.420 nan 0.000 0.272 119 P C -0.810 176.467 177.300 -0.038 0.000 1.223 119 P CA -0.207 62.887 63.100 -0.010 0.000 0.784 119 P CB 0.653 32.350 31.700 -0.005 0.000 0.923 120 V N 1.549 121.434 119.914 -0.048 0.000 2.815 120 V HA 0.381 4.501 4.120 -0.000 0.000 0.314 120 V C -0.762 175.316 176.094 -0.027 0.000 1.064 120 V CA -0.313 61.910 62.300 -0.128 0.000 0.952 120 V CB 2.039 33.692 31.823 -0.284 0.000 1.020 120 V HN 0.533 nan 8.190 nan 0.000 0.439 121 D N 3.620 124.044 120.400 0.039 0.000 2.434 121 D HA 0.253 4.893 4.640 -0.000 0.000 0.275 121 D C 0.781 177.216 176.300 0.224 0.000 1.172 121 D CA -0.285 53.783 54.000 0.114 0.000 0.916 121 D CB 1.001 41.857 40.800 0.093 0.000 1.041 121 D HN 0.513 nan 8.370 nan 0.000 0.501 122 K N 2.052 122.605 120.400 0.255 0.000 1.987 122 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 122 K C 1.768 178.494 176.600 0.210 0.000 1.051 122 K CA 1.679 58.140 56.287 0.291 0.000 0.942 122 K CB -0.051 32.577 32.500 0.213 0.000 0.722 122 K HN 0.355 nan 8.250 nan 0.000 0.444 123 A N 0.501 123.401 122.820 0.134 0.000 1.940 123 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 123 A C 2.350 180.038 177.584 0.173 0.000 1.176 123 A CA 2.150 54.252 52.037 0.109 0.000 0.631 123 A CB -1.229 17.800 19.000 0.048 0.000 0.814 123 A HN 0.627 nan 8.150 nan 0.000 0.446 124 G N -0.477 108.415 108.800 0.153 0.000 2.394 124 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 124 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 124 G C 1.120 176.126 174.900 0.178 0.000 1.176 124 G CA 1.074 46.260 45.100 0.144 0.000 0.786 124 G HN 0.446 nan 8.290 nan 0.000 0.533 125 D N -0.545 119.982 120.400 0.213 0.000 2.178 125 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 125 D C 1.854 178.295 176.300 0.235 0.000 0.980 125 D CA 0.686 54.814 54.000 0.214 0.000 0.842 125 D CB -0.252 40.702 40.800 0.256 0.000 0.948 125 D HN 0.413 nan 8.370 nan 0.000 0.472 126 Y N 1.623 122.012 120.300 0.148 0.000 2.133 126 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 126 Y C 2.316 178.313 175.900 0.163 0.000 1.134 126 Y CA 1.849 60.069 58.100 0.200 0.000 1.133 126 Y CB -0.423 38.129 38.460 0.153 0.000 0.987 126 Y HN -0.054 nan 8.280 nan 0.000 0.502 127 A N 0.874 123.889 122.820 0.324 0.000 1.883 127 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 127 A C 2.311 179.916 177.584 0.034 0.000 1.186 127 A CA 2.054 54.188 52.037 0.161 0.000 0.624 127 A CB -0.692 18.405 19.000 0.162 0.000 0.822 127 A HN 0.563 nan 8.150 nan 0.000 0.444 128 R N -1.072 119.470 120.500 0.070 0.000 2.092 128 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 128 R C 2.396 178.717 176.300 0.035 0.000 1.119 128 R CA 0.995 57.122 56.100 0.045 0.000 0.970 128 R CB -0.565 29.775 30.300 0.066 0.000 0.864 128 R HN 0.544 nan 8.270 nan 0.000 0.440 129 G N 0.545 109.395 108.800 0.084 0.000 2.418 129 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 129 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 129 G C 1.470 176.414 174.900 0.073 0.000 1.158 129 G CA 0.580 45.783 45.100 0.173 0.000 0.771 129 G HN 0.105 nan 8.290 nan 0.000 0.545 130 V N 0.870 120.634 119.914 -0.251 0.000 2.287 130 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 130 V C 2.717 178.638 176.094 -0.287 0.000 1.053 130 V CA 2.341 64.269 62.300 -0.619 0.000 1.027 130 V CB -0.565 30.840 31.823 -0.697 0.000 0.646 130 V HN 0.486 nan 8.190 nan 0.000 0.447 131 E N 0.241 120.345 120.200 -0.161 0.000 2.051 131 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 131 E C 2.340 178.893 176.600 -0.079 0.000 0.991 131 E CA 1.318 57.660 56.400 -0.097 0.000 0.799 131 E CB -0.552 29.117 29.700 -0.052 0.000 0.748 131 E HN 0.647 nan 8.360 nan 0.000 0.449 132 G N 1.537 110.302 108.800 -0.058 0.000 2.418 132 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 132 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 132 G C 1.557 176.392 174.900 -0.108 0.000 1.158 132 G CA 0.451 45.511 45.100 -0.065 0.000 0.771 132 G HN 0.063 nan 8.290 nan 0.000 0.545 133 I N 1.481 122.001 120.570 -0.083 0.000 2.202 133 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 133 I C 2.411 178.477 176.117 -0.085 0.000 1.091 133 I CA 1.355 62.602 61.300 -0.087 0.000 1.368 133 I CB -1.271 36.758 38.000 0.047 0.000 1.058 133 I HN 0.246 nan 8.210 nan 0.000 0.410 134 N N 1.229 119.869 118.700 -0.100 0.000 2.137 134 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 134 N C 1.956 177.435 175.510 -0.052 0.000 1.017 134 N CA 1.789 54.790 53.050 -0.082 0.000 0.859 134 N CB -0.324 38.103 38.487 -0.101 0.000 1.002 134 N HN 0.331 nan 8.380 nan 0.000 0.428 135 G N 0.274 109.038 108.800 -0.060 0.000 2.471 135 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 135 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 135 G C 1.337 176.218 174.900 -0.031 0.000 1.125 135 G CA 1.043 46.117 45.100 -0.043 0.000 0.775 135 G HN 0.608 nan 8.290 nan 0.000 0.548 136 I N -3.112 117.430 120.570 -0.047 0.000 4.082 136 I HA 0.571 4.741 4.170 -0.000 0.000 0.337 136 I C 2.287 178.450 176.117 0.077 0.000 1.352 136 I CA 0.355 61.652 61.300 -0.004 0.000 1.097 136 I CB 0.451 38.399 38.000 -0.087 0.000 1.048 136 I HN 0.000 nan 8.210 nan 0.000 0.393 137 A N 2.096 124.938 122.820 0.037 0.000 1.865 137 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 137 A C 1.873 179.504 177.584 0.078 0.000 1.191 137 A CA 2.382 54.449 52.037 0.050 0.000 0.623 137 A CB -0.688 18.323 19.000 0.017 0.000 0.826 137 A HN 0.440 nan 8.150 nan 0.000 0.444 138 D N -1.273 119.173 120.400 0.078 0.000 2.149 138 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 138 D C 1.572 177.931 176.300 0.099 0.000 0.990 138 D CA 1.130 55.173 54.000 0.072 0.000 0.839 138 D CB -0.425 40.413 40.800 0.063 0.000 0.948 138 D HN 0.479 nan 8.370 nan 0.000 0.460 139 F N 1.357 121.313 119.950 0.010 0.000 2.134 139 F HA -0.149 4.377 4.527 -0.000 0.000 0.299 139 F C 2.206 178.022 175.800 0.027 0.000 1.097 139 F CA 1.538 59.550 58.000 0.019 0.000 1.264 139 F CB -0.113 38.901 39.000 0.024 0.000 1.001 139 F HN -0.055 nan 8.300 nan 0.000 0.479 140 A N -0.126 122.815 122.820 0.202 0.000 1.898 140 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 140 A C 2.198 179.794 177.584 0.020 0.000 1.181 140 A CA 1.644 53.749 52.037 0.113 0.000 0.620 140 A CB -1.197 17.891 19.000 0.146 0.000 0.819 140 A HN 0.582 nan 8.150 nan 0.000 0.442 141 N N -0.211 118.503 118.700 0.023 0.000 2.120 141 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 141 N C 0.735 176.226 175.510 -0.030 0.000 1.024 141 N CA 1.493 54.546 53.050 0.005 0.000 0.852 141 N CB -0.192 38.302 38.487 0.011 0.000 1.003 141 N HN 0.349 nan 8.380 nan 0.000 0.424 142 D N 0.673 121.028 120.400 -0.076 0.000 2.263 142 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 142 D C 1.419 177.645 176.300 -0.123 0.000 0.971 142 D CA 0.617 54.551 54.000 -0.110 0.000 0.867 142 D CB 0.032 40.732 40.800 -0.166 0.000 0.929 142 D HN 0.404 nan 8.370 nan 0.000 0.492 143 L N -0.785 120.358 121.223 -0.133 0.000 2.640 143 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 143 L C 1.161 178.042 176.870 0.019 0.000 1.123 143 L CA 0.029 54.814 54.840 -0.091 0.000 0.900 143 L CB 0.240 42.215 42.059 -0.139 0.000 1.146 143 L HN 0.014 nan 8.230 nan 0.000 0.484 144 G N 1.468 110.290 108.800 0.038 0.000 2.198 144 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 144 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 144 G C -0.030 174.981 174.900 0.185 0.000 1.042 144 G CA -0.016 45.149 45.100 0.109 0.000 0.791 144 G HN 0.318 nan 8.290 nan 0.000 0.502 145 I N 0.190 120.820 120.570 0.099 0.000 2.404 145 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 145 I C -0.380 175.780 176.117 0.072 0.000 0.992 145 I CA -1.113 60.243 61.300 0.093 0.000 1.149 145 I CB 1.592 39.631 38.000 0.065 0.000 1.315 145 I HN -0.067 nan 8.210 nan 0.000 0.446 146 N N 6.654 125.393 118.700 0.065 0.000 2.438 146 N HA 0.482 5.222 4.740 -0.000 0.000 0.282 146 N C -0.902 174.638 175.510 0.050 0.000 1.037 146 N CA -0.358 52.723 53.050 0.052 0.000 0.942 146 N CB 1.794 40.308 38.487 0.044 0.000 1.136 146 N HN 0.415 nan 8.380 nan 0.000 0.481 147 L N 2.165 123.425 121.223 0.061 0.000 2.265 147 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 147 L C -0.437 176.471 176.870 0.062 0.000 1.033 147 L CA -0.703 54.181 54.840 0.073 0.000 0.814 147 L CB 0.797 42.904 42.059 0.080 0.000 1.203 147 L HN 0.352 nan 8.230 nan 0.000 0.423 148 C N 4.780 124.110 119.300 0.049 0.000 2.264 148 C HA 0.457 4.917 4.460 -0.000 0.000 0.324 148 C C 0.391 175.399 174.990 0.030 0.000 1.267 148 C CA -1.005 58.043 59.018 0.050 0.000 1.618 148 C CB 0.168 27.948 27.740 0.066 0.000 2.278 148 C HN 0.448 nan 8.230 nan 0.000 0.499 149 I N 3.142 123.708 120.570 -0.007 0.000 2.363 149 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 149 I C 0.663 176.696 176.117 -0.140 0.000 1.075 149 I CA 0.230 61.462 61.300 -0.113 0.000 1.333 149 I CB -0.285 37.551 38.000 -0.274 0.000 1.415 149 I HN 0.753 nan 8.210 nan 0.000 0.502 150 E N 5.786 125.928 120.200 -0.097 0.000 2.259 150 E HA 0.269 4.619 4.350 -0.000 0.000 0.281 150 E C -0.968 175.548 176.600 -0.139 0.000 1.037 150 E CA -0.476 55.867 56.400 -0.095 0.000 0.854 150 E CB 1.162 30.819 29.700 -0.071 0.000 1.051 150 E HN 0.371 nan 8.360 nan 0.000 0.409 151 V N 6.722 126.558 119.914 -0.129 0.000 2.432 151 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 151 V C 0.326 176.317 176.094 -0.172 0.000 1.046 151 V CA -0.133 62.086 62.300 -0.135 0.000 0.945 151 V CB 0.538 32.312 31.823 -0.082 0.000 0.992 151 V HN 0.614 nan 8.190 nan 0.000 0.471 152 L N 3.994 125.085 121.223 -0.220 0.000 2.286 152 L HA 0.584 4.923 4.340 -0.000 0.000 0.265 152 L C 0.154 176.935 176.870 -0.148 0.000 1.012 152 L CA -1.053 53.514 54.840 -0.454 0.000 0.818 152 L CB 1.915 43.743 42.059 -0.386 0.000 1.337 152 L HN 0.771 nan 8.230 nan 0.000 0.438 153 N N -0.432 118.286 118.700 0.030 0.000 2.424 153 N HA 0.117 4.857 4.740 -0.000 0.000 0.257 153 N C 0.790 176.315 175.510 0.026 0.000 1.250 153 N CA -0.667 52.442 53.050 0.098 0.000 0.946 153 N CB 0.518 39.128 38.487 0.206 0.000 1.175 153 N HN 0.598 nan 8.380 nan 0.000 0.477 154 R N -0.497 119.928 120.500 -0.125 0.000 2.170 154 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 154 R C 0.613 176.713 176.300 -0.333 0.000 1.145 154 R CA 1.484 57.412 56.100 -0.286 0.000 0.984 154 R CB -0.832 29.177 30.300 -0.486 0.000 0.869 154 R HN 0.545 nan 8.270 nan 0.000 0.455 155 F N 1.243 121.202 119.950 0.016 0.000 2.558 155 F HA 0.096 4.623 4.527 0.000 0.000 0.298 155 F C 1.759 177.687 175.800 0.215 0.000 1.119 155 F CA 0.903 58.937 58.000 0.058 0.000 1.451 155 F CB 0.147 39.219 39.000 0.120 0.000 1.091 155 F HN 0.105 nan 8.300 nan 0.000 0.563 156 E N -1.464 118.964 120.200 0.381 0.000 2.434 156 E HA 0.099 4.449 4.350 -0.000 0.000 0.207 156 E C 0.356 177.146 176.600 0.316 0.000 0.929 156 E CA 0.021 56.668 56.400 0.411 0.000 1.001 156 E CB 0.505 30.448 29.700 0.405 0.000 1.016 156 E HN 0.116 nan 8.360 nan 0.000 0.502 157 N N -0.168 118.674 118.700 0.237 0.000 2.484 157 N HA 0.047 4.787 4.740 -0.000 0.000 0.269 157 N C -0.627 174.999 175.510 0.193 0.000 1.237 157 N CA -0.196 52.968 53.050 0.191 0.000 0.838 157 N CB 1.335 39.846 38.487 0.041 0.000 1.593 157 N HN 0.079 nan 8.380 nan 0.000 0.485 158 H N 0.593 119.752 119.070 0.149 0.000 2.893 158 H HA 0.243 4.799 4.556 -0.000 0.000 0.270 158 H C 0.633 176.013 175.328 0.086 0.000 1.095 158 H CA 0.150 56.253 56.048 0.092 0.000 1.186 158 H CB 0.274 30.145 29.762 0.182 0.000 1.562 158 H HN 0.151 nan 8.280 nan 0.000 0.536 159 V N 1.136 120.867 119.914 -0.305 0.000 2.403 159 V HA 0.104 4.224 4.120 -0.000 0.000 0.239 159 V C 1.109 177.209 176.094 0.011 0.000 1.041 159 V CA 0.645 62.881 62.300 -0.106 0.000 1.051 159 V CB 0.121 31.906 31.823 -0.064 0.000 0.704 159 V HN 0.138 nan 8.190 nan 0.000 0.472 160 L N 1.238 122.448 121.223 -0.020 0.000 2.318 160 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 160 L C 0.161 176.988 176.870 -0.071 0.000 1.008 160 L CA 0.047 54.840 54.840 -0.079 0.000 0.846 160 L CB 0.875 42.764 42.059 -0.282 0.000 1.220 160 L HN 0.182 nan 8.230 nan 0.000 0.423 161 N N 0.217 118.883 118.700 -0.056 0.000 2.273 161 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 161 N C 0.133 175.606 175.510 -0.062 0.000 1.132 161 N CA 0.065 53.078 53.050 -0.062 0.000 0.887 161 N CB 1.022 39.470 38.487 -0.064 0.000 1.048 161 N HN 0.669 nan 8.380 nan 0.000 0.490 162 T N -3.344 111.176 114.554 -0.056 0.000 2.916 162 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 162 T C 1.009 175.685 174.700 -0.040 0.000 1.055 162 T CA -0.669 61.398 62.100 -0.054 0.000 1.009 162 T CB 1.957 70.793 68.868 -0.054 0.000 1.118 162 T HN -0.070 nan 8.240 nan 0.000 0.497 163 A N 1.223 124.024 122.820 -0.033 0.000 1.917 163 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 163 A C 2.577 180.159 177.584 -0.005 0.000 1.182 163 A CA 2.259 54.288 52.037 -0.014 0.000 0.633 163 A CB -1.560 17.437 19.000 -0.006 0.000 0.819 163 A HN 1.394 nan 8.150 nan 0.000 0.448 164 A N -0.359 122.456 122.820 -0.009 0.000 1.908 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 164 A C 1.939 179.535 177.584 0.021 0.000 1.181 164 A CA 1.741 53.780 52.037 0.003 0.000 0.627 164 A CB -0.557 18.438 19.000 -0.009 0.000 0.818 164 A HN 0.663 nan 8.150 nan 0.000 0.445 165 E N -0.821 119.388 120.200 0.014 0.000 2.072 165 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 165 E C 2.176 178.826 176.600 0.084 0.000 0.985 165 E CA 0.719 57.149 56.400 0.049 0.000 0.801 165 E CB -0.366 29.347 29.700 0.022 0.000 0.750 165 E HN 0.618 nan 8.360 nan 0.000 0.452 166 G N 1.035 109.844 108.800 0.014 0.000 2.418 166 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 166 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 166 G C 1.753 176.702 174.900 0.080 0.000 1.158 166 G CA 0.711 45.803 45.100 -0.013 0.000 0.771 166 G HN 0.119 nan 8.290 nan 0.000 0.545 167 V N 1.575 121.529 119.914 0.067 0.000 2.287 167 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 167 V C 3.345 179.502 176.094 0.105 0.000 1.053 167 V CA 2.113 64.457 62.300 0.074 0.000 1.027 167 V CB -0.863 30.988 31.823 0.046 0.000 0.646 167 V HN 0.488 nan 8.190 nan 0.000 0.447 168 A N -0.565 122.330 122.820 0.125 0.000 1.902 168 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 168 A C 2.117 179.836 177.584 0.224 0.000 1.181 168 A CA 2.143 54.270 52.037 0.150 0.000 0.623 168 A CB -0.739 18.348 19.000 0.145 0.000 0.818 168 A HN 0.543 nan 8.150 nan 0.000 0.443 169 F N 0.705 120.726 119.950 0.117 0.000 2.102 169 F HA -0.161 4.366 4.527 0.000 0.000 0.298 169 F C 2.248 178.011 175.800 -0.062 0.000 1.105 169 F CA 2.072 60.072 58.000 -0.001 0.000 1.239 169 F CB -0.381 38.551 39.000 -0.113 0.000 0.991 169 F HN 0.024 nan 8.300 nan 0.000 0.474 170 V N 0.707 120.772 119.914 0.252 0.000 2.343 170 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 170 V C 2.388 178.483 176.094 0.002 0.000 1.051 170 V CA 2.219 64.593 62.300 0.123 0.000 1.036 170 V CB -0.694 31.209 31.823 0.133 0.000 0.654 170 V HN 0.295 nan 8.190 nan 0.000 0.451 171 K N -0.444 119.968 120.400 0.020 0.000 2.097 171 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 171 K C 1.919 178.492 176.600 -0.044 0.000 1.049 171 K CA 1.559 57.845 56.287 -0.002 0.000 0.933 171 K CB -0.256 32.255 32.500 0.020 0.000 0.717 171 K HN 0.418 nan 8.250 nan 0.000 0.442 172 D N 0.356 120.708 120.400 -0.080 0.000 2.144 172 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 172 D C 1.842 178.021 176.300 -0.202 0.000 0.978 172 D CA 0.741 54.665 54.000 -0.127 0.000 0.833 172 D CB -0.026 40.687 40.800 -0.145 0.000 0.961 172 D HN -0.086 nan 8.370 nan 0.000 0.470 173 V N 0.294 120.036 119.914 -0.287 0.000 2.407 173 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 173 V C 1.699 177.717 176.094 -0.127 0.000 1.055 173 V CA 1.480 63.627 62.300 -0.254 0.000 1.049 173 V CB -0.853 30.820 31.823 -0.250 0.000 0.662 173 V HN 0.448 nan 8.190 nan 0.000 0.455 174 G N 0.715 109.464 108.800 -0.085 0.000 2.273 174 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 174 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 174 G C 0.018 174.899 174.900 -0.031 0.000 1.047 174 G CA 0.368 45.440 45.100 -0.047 0.000 0.869 174 G HN 0.418 nan 8.290 nan 0.000 0.502 175 K N -0.257 120.129 120.400 -0.024 0.000 2.324 175 K HA 0.356 4.676 4.320 -0.000 0.000 0.253 175 K C 0.924 177.527 176.600 0.004 0.000 0.932 175 K CA -1.061 55.220 56.287 -0.009 0.000 0.799 175 K CB 1.208 33.703 32.500 -0.007 0.000 1.154 175 K HN 0.018 nan 8.250 nan 0.000 0.425 176 N N 1.455 120.158 118.700 0.006 0.000 2.223 176 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 176 N C 0.832 176.352 175.510 0.018 0.000 1.016 176 N CA 1.041 54.097 53.050 0.010 0.000 0.863 176 N CB 0.073 38.563 38.487 0.006 0.000 0.983 176 N HN 0.603 nan 8.380 nan 0.000 0.429 177 N N 0.268 118.981 118.700 0.021 0.000 2.268 177 N HA -0.002 4.738 4.740 -0.000 0.000 0.204 177 N C -0.560 174.974 175.510 0.040 0.000 1.124 177 N CA -0.030 53.038 53.050 0.030 0.000 0.838 177 N CB 0.221 38.726 38.487 0.031 0.000 0.994 177 N HN -0.145 nan 8.380 nan 0.000 0.489 178 V N 1.492 121.430 119.914 0.040 0.000 2.384 178 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 178 V C -0.120 176.012 176.094 0.062 0.000 1.020 178 V CA -0.623 61.709 62.300 0.054 0.000 0.850 178 V CB 1.477 33.330 31.823 0.051 0.000 0.987 178 V HN 0.117 nan 8.190 nan 0.000 0.436 179 K N 3.385 123.828 120.400 0.071 0.000 2.352 179 K HA 0.732 5.052 4.320 -0.000 0.000 0.240 179 K C -0.596 176.048 176.600 0.073 0.000 1.017 179 K CA -0.742 55.592 56.287 0.078 0.000 0.851 179 K CB 2.524 35.079 32.500 0.093 0.000 1.261 179 K HN 0.297 nan 8.250 nan 0.000 0.451 183 D N -0.061 120.318 120.400 -0.034 0.000 2.788 183 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 183 D C 0.852 177.154 176.300 0.004 0.000 1.236 183 D CA 0.159 54.136 54.000 -0.039 0.000 0.898 183 D CB 2.382 43.359 40.800 0.295 0.000 1.401 183 D HN 0.705 nan 8.370 nan 0.000 0.549 184 T N 1.370 115.870 114.554 -0.089 0.000 2.803 184 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 184 T C 1.865 176.656 174.700 0.151 0.000 1.052 184 T CA 0.715 62.867 62.100 0.087 0.000 1.136 184 T CB -0.455 68.412 68.868 -0.001 0.000 0.864 184 T HN 0.402 nan 8.240 nan 0.000 0.467 185 F N 2.905 122.821 119.950 -0.057 0.000 2.134 185 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 185 F C 1.574 177.278 175.800 -0.160 0.000 1.097 185 F CA 0.508 58.429 58.000 -0.133 0.000 1.264 185 F CB -0.463 38.385 39.000 -0.253 0.000 1.001 185 F HN 0.197 nan 8.300 nan 0.000 0.479 189 I N 0.914 121.391 120.570 -0.154 0.000 2.385 189 I HA 0.073 4.243 4.170 -0.000 0.000 0.244 189 I C 1.545 177.591 176.117 -0.118 0.000 1.089 189 I CA 0.797 62.029 61.300 -0.115 0.000 1.410 189 I CB -0.008 37.931 38.000 -0.100 0.000 1.117 189 I HN 0.089 nan 8.210 nan 0.000 0.429 190 E N 0.577 120.697 120.200 -0.132 0.000 2.190 190 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 190 E C 0.489 176.995 176.600 -0.157 0.000 0.978 190 E CA 0.432 56.755 56.400 -0.128 0.000 0.839 190 E CB -0.062 29.577 29.700 -0.101 0.000 0.787 190 E HN 0.385 nan 8.360 nan 0.000 0.473 191 E N 1.442 121.503 120.200 -0.231 0.000 2.373 191 E HA -0.022 4.328 4.350 -0.000 0.000 0.267 191 E C 0.530 176.980 176.600 -0.251 0.000 1.032 191 E CA 0.048 56.293 56.400 -0.258 0.000 0.889 191 E CB 1.085 30.562 29.700 -0.372 0.000 0.984 191 E HN 0.037 nan 8.360 nan 0.000 0.425 192 D N 1.100 121.396 120.400 -0.174 0.000 2.149 192 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 192 D C 0.042 176.256 176.300 -0.143 0.000 0.972 192 D CA 0.821 54.744 54.000 -0.128 0.000 0.835 192 D CB 0.466 41.216 40.800 -0.083 0.000 0.966 192 D HN 0.204 nan 8.370 nan 0.000 0.476 193 S N -1.860 113.737 115.700 -0.171 0.000 2.572 193 S HA 0.289 4.759 4.470 -0.000 0.000 0.274 193 S C 0.099 174.607 174.600 -0.153 0.000 1.150 193 S CA -0.785 57.341 58.200 -0.124 0.000 0.944 193 S CB 0.062 63.243 63.200 -0.031 0.000 1.071 193 S HN 0.025 nan 8.310 nan 0.000 0.479 194 F N 3.307 123.242 119.950 -0.026 0.000 2.102 194 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 194 F C 2.604 178.397 175.800 -0.011 0.000 1.105 194 F CA 1.982 59.972 58.000 -0.016 0.000 1.239 194 F CB -0.699 38.279 39.000 -0.037 0.000 0.991 194 F HN 0.770 nan 8.300 nan 0.000 0.474 195 G N -0.600 108.302 108.800 0.169 0.000 2.418 195 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 195 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 195 G C 1.320 176.237 174.900 0.029 0.000 1.158 195 G CA 1.140 46.282 45.100 0.071 0.000 0.771 195 G HN 0.223 nan 8.290 nan 0.000 0.545 196 D N 0.869 121.278 120.400 0.015 0.000 2.144 196 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 196 D C 2.804 179.097 176.300 -0.011 0.000 0.978 196 D CA 1.068 55.065 54.000 -0.006 0.000 0.833 196 D CB -0.334 40.456 40.800 -0.017 0.000 0.961 196 D HN 0.294 nan 8.370 nan 0.000 0.470 197 A N 0.672 123.483 122.820 -0.015 0.000 1.902 197 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 197 A C 2.357 179.945 177.584 0.007 0.000 1.181 197 A CA 0.883 52.912 52.037 -0.013 0.000 0.623 197 A CB -0.679 18.303 19.000 -0.029 0.000 0.818 197 A HN 0.187 nan 8.150 nan 0.000 0.443 198 I N -1.394 119.186 120.570 0.016 0.000 2.252 198 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 198 I C 2.743 178.840 176.117 -0.034 0.000 1.102 198 I CA 1.446 62.732 61.300 -0.024 0.000 1.385 198 I CB -0.230 37.730 38.000 -0.067 0.000 1.064 198 I HN 0.222 nan 8.210 nan 0.000 0.414 199 R N 0.158 120.645 120.500 -0.021 0.000 2.096 199 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 199 R C 2.323 178.618 176.300 -0.008 0.000 1.127 199 R CA 1.805 57.896 56.100 -0.016 0.000 0.968 199 R CB -0.428 29.865 30.300 -0.012 0.000 0.861 199 R HN 0.266 nan 8.270 nan 0.000 0.440 200 T N 0.124 114.675 114.554 -0.006 0.000 2.708 200 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 200 T C 1.795 176.498 174.700 0.006 0.000 1.037 200 T CA 1.404 63.504 62.100 -0.001 0.000 1.146 200 T CB -0.341 68.524 68.868 -0.004 0.000 0.865 200 T HN 0.408 nan 8.240 nan 0.000 0.435 201 A N 0.852 123.675 122.820 0.006 0.000 1.883 201 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 201 A C 2.015 179.611 177.584 0.020 0.000 1.186 201 A CA 1.963 54.010 52.037 0.016 0.000 0.624 201 A CB -1.491 17.517 19.000 0.014 0.000 0.822 201 A HN 0.773 nan 8.150 nan 0.000 0.444 202 G N -0.897 107.908 108.800 0.009 0.000 2.634 202 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.309 202 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.309 202 G C -0.832 174.092 174.900 0.041 0.000 1.265 202 G CA 0.647 45.757 45.100 0.017 0.000 0.998 202 G HN 0.395 nan 8.290 nan 0.000 0.551 203 P HA 0.098 nan 4.420 nan 0.000 0.225 203 P C 1.860 179.196 177.300 0.061 0.000 1.148 203 P CA 0.958 64.087 63.100 0.048 0.000 0.779 203 P CB -0.091 31.627 31.700 0.030 0.000 0.780 204 L N -1.789 119.469 121.223 0.058 0.000 2.558 204 L HA 0.081 4.421 4.340 -0.000 0.000 0.225 204 L C 1.184 178.109 176.870 0.092 0.000 1.128 204 L CA -0.194 54.685 54.840 0.066 0.000 0.868 204 L CB -0.208 41.883 42.059 0.054 0.000 1.006 204 L HN 0.048 nan 8.230 nan 0.000 0.454 205 L N 1.060 122.348 121.223 0.108 0.000 2.500 205 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 205 L C 1.099 178.135 176.870 0.278 0.000 1.149 205 L CA 0.316 55.242 54.840 0.142 0.000 0.897 205 L CB 1.019 43.109 42.059 0.051 0.000 1.178 205 L HN 0.096 nan 8.230 nan 0.000 0.473 206 G N 3.117 112.077 108.800 0.266 0.000 3.079 206 G HA2 0.053 4.013 3.960 -0.000 0.000 0.233 206 G HA3 0.053 4.013 3.960 -0.000 0.000 0.233 206 G C -0.220 174.930 174.900 0.417 0.000 1.062 206 G CA -0.011 45.263 45.100 0.291 0.000 0.809 206 G HN 0.643 nan 8.290 nan 0.000 0.535 207 H N -1.498 117.745 119.070 0.287 0.000 3.037 207 H HA 0.613 5.169 4.556 -0.000 0.000 0.336 207 H C -2.409 173.095 175.328 0.294 0.000 1.323 207 H CA -1.493 54.725 56.048 0.284 0.000 1.159 207 H CB 1.913 31.748 29.762 0.123 0.000 1.882 207 H HN -0.093 nan 8.280 nan 0.000 0.535 208 F N 2.661 122.470 119.950 -0.235 0.000 2.588 208 F HA 0.398 4.925 4.527 0.000 0.000 0.314 208 F C -1.284 174.484 175.800 -0.053 0.000 1.134 208 F CA -0.213 57.689 58.000 -0.164 0.000 0.961 208 F CB 1.296 40.171 39.000 -0.208 0.000 1.239 208 F HN 0.652 nan 8.300 nan 0.000 0.448 209 H N 2.489 121.231 119.070 -0.547 0.000 2.492 209 H HA 0.635 5.191 4.556 -0.000 0.000 0.345 209 H C -0.575 174.488 175.328 -0.441 0.000 1.136 209 H CA -0.731 55.096 56.048 -0.369 0.000 1.202 209 H CB 2.056 31.704 29.762 -0.191 0.000 1.524 209 H HN 0.634 nan 8.280 nan 0.000 0.506 210 T N 0.619 115.117 114.554 -0.094 0.000 2.907 210 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 210 T C 0.050 174.797 174.700 0.079 0.000 1.043 210 T CA -0.866 61.273 62.100 0.065 0.000 1.003 210 T CB 2.344 71.339 68.868 0.213 0.000 1.084 210 T HN 0.829 nan 8.240 nan 0.000 0.483 211 G N 0.870 109.818 108.800 0.246 0.000 2.411 211 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 211 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 211 G C -1.373 173.694 174.900 0.278 0.000 1.542 211 G CA -0.851 44.345 45.100 0.160 0.000 0.814 211 G HN 0.692 nan 8.290 nan 0.000 0.557 212 E N 0.110 120.443 120.200 0.222 0.000 2.376 212 E HA 0.270 4.619 4.350 -0.000 0.000 0.254 212 E C 1.982 178.691 176.600 0.182 0.000 1.213 212 E CA 0.292 56.811 56.400 0.198 0.000 0.945 212 E CB 1.159 30.950 29.700 0.151 0.000 1.057 212 E HN 0.619 nan 8.360 nan 0.000 0.479 213 S N 0.903 116.688 115.700 0.141 0.000 2.402 213 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 213 S C 0.930 175.714 174.600 0.306 0.000 1.030 213 S CA 1.757 60.073 58.200 0.193 0.000 1.003 213 S CB -0.284 62.976 63.200 0.100 0.000 0.813 213 S HN 0.530 nan 8.310 nan 0.000 0.477 214 N N 0.492 119.309 118.700 0.194 0.000 2.238 214 N HA 0.211 4.951 4.740 -0.000 0.000 0.222 214 N C 0.045 175.585 175.510 0.049 0.000 1.133 214 N CA -0.335 52.807 53.050 0.153 0.000 0.854 214 N CB -0.164 38.380 38.487 0.094 0.000 1.041 214 N HN 0.302 nan 8.380 nan 0.000 0.510 215 R N -0.898 119.624 120.500 0.037 0.000 3.854 215 R HA -0.146 4.194 4.340 -0.000 0.000 0.352 215 R C -0.507 175.769 176.300 -0.040 0.000 1.156 215 R CA 0.340 56.400 56.100 -0.066 0.000 0.917 215 R CB -2.308 27.886 30.300 -0.178 0.000 1.471 215 R HN 0.482 nan 8.270 nan 0.000 0.521 216 R N 0.578 121.076 120.500 -0.004 0.000 2.649 216 R HA 0.361 4.701 4.340 -0.000 0.000 0.270 216 R C 1.104 177.368 176.300 -0.061 0.000 1.105 216 R CA 0.045 56.131 56.100 -0.023 0.000 1.193 216 R CB 0.531 30.828 30.300 -0.004 0.000 1.120 216 R HN 0.093 nan 8.270 nan 0.000 0.561 217 V N -0.462 119.383 119.914 -0.115 0.000 2.963 217 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 217 V C -2.210 173.776 176.094 -0.179 0.000 1.077 217 V CA -1.750 60.434 62.300 -0.192 0.000 1.124 217 V CB 0.117 31.793 31.823 -0.246 0.000 0.987 217 V HN 0.575 nan 8.190 nan 0.000 0.487 218 P HA 0.323 nan 4.420 nan 0.000 0.264 218 P C 0.925 177.711 177.300 -0.857 0.000 1.193 218 P CA 1.774 64.574 63.100 -0.500 0.000 0.763 218 P CB 0.686 31.974 31.700 -0.688 0.000 0.810 219 G N 2.956 111.115 108.800 -1.068 0.000 2.238 219 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 219 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 219 G C 1.193 175.765 174.900 -0.547 0.000 0.996 219 G CA -0.257 43.916 45.100 -1.546 0.000 0.632 219 G HN 0.448 nan 8.290 nan 0.000 0.503 220 K N 1.067 121.302 120.400 -0.275 0.000 2.296 220 K HA 0.218 4.538 4.320 -0.000 0.000 0.200 220 K C 1.572 178.159 176.600 -0.023 0.000 1.048 220 K CA 1.133 57.351 56.287 -0.115 0.000 0.966 220 K CB 0.258 32.714 32.500 -0.073 0.000 0.754 220 K HN 0.587 nan 8.250 nan 0.000 0.466 221 G N 0.867 109.698 108.800 0.051 0.000 3.262 221 G HA2 0.390 4.350 3.960 -0.000 0.000 0.229 221 G HA3 0.390 4.350 3.960 -0.000 0.000 0.229 221 G C -0.594 174.366 174.900 0.100 0.000 1.280 221 G CA -0.705 44.443 45.100 0.079 0.000 0.951 221 G HN 0.132 nan 8.290 nan 0.000 0.589 225 W N -0.291 121.018 121.300 0.016 0.000 2.342 225 W HA -0.171 4.489 4.660 -0.000 0.000 0.297 225 W C 2.472 179.009 176.519 0.030 0.000 1.213 225 W CA 1.284 58.671 57.345 0.070 0.000 1.251 225 W CB -0.361 29.243 29.460 0.240 0.000 1.136 225 W HN 0.529 nan 8.180 nan 0.000 0.526 226 H N 0.809 119.971 119.070 0.154 0.000 2.353 226 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 226 H C 2.046 177.387 175.328 0.022 0.000 1.090 226 H CA 2.069 58.144 56.048 0.044 0.000 1.327 226 H CB -0.199 29.571 29.762 0.014 0.000 1.383 226 H HN 0.287 nan 8.280 nan 0.000 0.508 227 E N 0.440 120.617 120.200 -0.037 0.000 2.077 227 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 227 E C 2.481 179.039 176.600 -0.069 0.000 0.989 227 E CA 1.058 57.409 56.400 -0.082 0.000 0.800 227 E CB -0.017 29.685 29.700 0.004 0.000 0.746 227 E HN 0.542 nan 8.360 nan 0.000 0.452 228 I N 0.712 121.269 120.570 -0.021 0.000 2.252 228 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 228 I C 2.549 178.658 176.117 -0.013 0.000 1.102 228 I CA 1.171 62.490 61.300 0.031 0.000 1.385 228 I CB -0.473 37.608 38.000 0.135 0.000 1.064 228 I HN 0.244 nan 8.210 nan 0.000 0.414 229 G N 0.868 109.666 108.800 -0.004 0.000 2.418 229 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 229 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 229 G C 1.560 176.392 174.900 -0.115 0.000 1.158 229 G CA 0.483 45.555 45.100 -0.048 0.000 0.771 229 G HN 0.137 nan 8.290 nan 0.000 0.545 230 L N 1.367 122.475 121.223 -0.191 0.000 2.012 230 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 230 L C 3.279 180.083 176.870 -0.110 0.000 1.073 230 L CA 1.781 56.511 54.840 -0.184 0.000 0.748 230 L CB -0.986 40.918 42.059 -0.259 0.000 0.891 230 L HN 0.292 nan 8.230 nan 0.000 0.431 231 A N -0.857 121.905 122.820 -0.097 0.000 1.877 231 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 231 A C 2.306 179.829 177.584 -0.101 0.000 1.186 231 A CA 1.641 53.630 52.037 -0.079 0.000 0.620 231 A CB -0.846 18.119 19.000 -0.058 0.000 0.822 231 A HN 0.385 nan 8.150 nan 0.000 0.443 232 L N -1.432 119.702 121.223 -0.147 0.000 2.127 232 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 232 L C 2.837 179.684 176.870 -0.038 0.000 1.089 232 L CA 1.610 56.352 54.840 -0.163 0.000 0.757 232 L CB -0.363 41.560 42.059 -0.226 0.000 0.899 232 L HN 0.315 nan 8.230 nan 0.000 0.434 233 R N -0.472 120.003 120.500 -0.042 0.000 2.119 233 R HA -0.091 4.249 4.340 -0.000 0.000 0.222 233 R C 1.921 178.211 176.300 -0.018 0.000 1.088 233 R CA 0.805 56.893 56.100 -0.019 0.000 0.984 233 R CB -0.187 30.093 30.300 -0.032 0.000 0.884 233 R HN 0.230 nan 8.270 nan 0.000 0.447 234 D N 0.641 121.022 120.400 -0.031 0.000 2.123 234 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 234 D C 1.505 177.799 176.300 -0.010 0.000 0.992 234 D CA 1.334 55.320 54.000 -0.023 0.000 0.833 234 D CB -0.004 40.779 40.800 -0.029 0.000 0.954 234 D HN 0.397 nan 8.370 nan 0.000 0.455 235 I N -2.620 117.946 120.570 -0.006 0.000 3.810 235 I HA 0.125 4.295 4.170 -0.000 0.000 0.322 235 I C -0.560 175.580 176.117 0.039 0.000 1.288 235 I CA -0.175 61.134 61.300 0.014 0.000 1.143 235 I CB -0.178 37.828 38.000 0.011 0.000 1.012 235 I HN -0.231 nan 8.210 nan 0.000 0.423 236 N N 1.701 120.420 118.700 0.031 0.000 2.714 236 N HA -0.309 4.431 4.740 -0.000 0.000 0.252 236 N C -0.408 175.135 175.510 0.054 0.000 1.014 236 N CA 0.789 53.856 53.050 0.028 0.000 0.735 236 N CB -1.738 36.754 38.487 0.009 0.000 0.924 236 N HN 0.679 nan 8.380 nan 0.000 0.540 237 Y N 0.847 121.111 120.300 -0.060 0.000 2.569 237 Y HA 0.116 4.666 4.550 -0.000 0.000 0.332 237 Y C 1.513 177.384 175.900 -0.048 0.000 1.120 237 Y CA 0.821 58.881 58.100 -0.066 0.000 1.416 237 Y CB 0.738 39.124 38.460 -0.123 0.000 1.210 237 Y HN 0.125 nan 8.280 nan 0.000 0.528 238 T N 4.560 118.782 114.554 -0.553 0.000 3.182 238 T HA 0.336 4.686 4.350 -0.000 0.000 0.277 238 T C 0.654 174.988 174.700 -0.609 0.000 1.013 238 T CA 0.314 62.154 62.100 -0.434 0.000 0.900 238 T CB -0.823 67.917 68.868 -0.212 0.000 1.098 238 T HN 0.894 nan 8.240 nan 0.000 0.543 239 G N 1.053 109.044 108.800 -1.348 0.000 2.504 239 G HA2 0.640 4.600 3.960 -0.000 0.000 0.257 239 G HA3 0.640 4.600 3.960 -0.000 0.000 0.257 239 G C -0.062 174.666 174.900 -0.286 0.000 1.451 239 G CA -0.164 44.471 45.100 -0.774 0.000 1.059 239 G HN 0.522 nan 8.290 nan 0.000 0.550 240 A N -1.722 121.184 122.820 0.143 0.000 2.293 240 A HA 0.617 4.937 4.320 -0.000 0.000 0.302 240 A C -0.732 177.016 177.584 0.274 0.000 1.119 240 A CA -0.376 51.787 52.037 0.210 0.000 0.823 240 A CB 1.453 20.639 19.000 0.311 0.000 1.097 240 A HN 0.827 nan 8.150 nan 0.000 0.491 241 V N 4.250 124.236 119.914 0.120 0.000 2.349 241 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 241 V C -0.414 175.753 176.094 0.122 0.000 1.014 241 V CA -0.343 62.051 62.300 0.157 0.000 0.826 241 V CB 0.658 32.496 31.823 0.026 0.000 1.009 241 V HN 0.711 nan 8.190 nan 0.000 0.431 245 P HA 0.399 nan 4.420 nan 0.000 0.286 245 P C -0.905 176.006 177.300 -0.649 0.000 1.261 245 P CA -0.424 62.379 63.100 -0.495 0.000 0.821 245 P CB 0.475 31.919 31.700 -0.426 0.000 1.013 246 F N 1.400 121.281 119.950 -0.113 0.000 2.716 246 F HA 0.162 4.689 4.527 -0.000 0.000 0.354 246 F C 0.819 176.535 175.800 -0.139 0.000 1.168 246 F CA -0.577 57.336 58.000 -0.145 0.000 1.045 246 F CB 1.552 40.433 39.000 -0.198 0.000 1.311 246 F HN 0.080 nan 8.300 nan 0.000 0.477 247 V N -1.227 118.693 119.914 0.010 0.000 3.346 247 V HA 0.446 4.565 4.120 -0.000 0.000 0.309 247 V C 0.124 176.198 176.094 -0.033 0.000 1.457 247 V CA -0.140 62.150 62.300 -0.016 0.000 1.069 247 V CB 0.048 31.862 31.823 -0.015 0.000 0.944 247 V HN 0.285 nan 8.190 nan 0.000 0.449 248 K N 2.981 123.358 120.400 -0.038 0.000 2.244 248 K HA 0.560 4.880 4.320 -0.000 0.000 0.260 248 K C 0.315 176.933 176.600 0.030 0.000 0.951 248 K CA 0.162 56.456 56.287 0.012 0.000 0.826 248 K CB 2.180 34.703 32.500 0.039 0.000 1.108 248 K HN 0.587 nan 8.250 nan 0.000 0.433 249 T N -1.491 113.077 114.554 0.024 0.000 2.816 249 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 249 T C 0.597 175.279 174.700 -0.031 0.000 0.993 249 T CA 0.025 62.125 62.100 -0.001 0.000 0.994 249 T CB 1.090 69.972 68.868 0.024 0.000 1.025 249 T HN 0.779 nan 8.240 nan 0.000 0.529 250 G N -0.949 107.829 108.800 -0.037 0.000 2.712 250 G HA2 0.427 4.387 3.960 -0.000 0.000 0.686 250 G HA3 0.427 4.387 3.960 -0.000 0.000 0.686 250 G C 0.296 175.149 174.900 -0.080 0.000 1.321 250 G CA -0.134 44.910 45.100 -0.093 0.000 0.813 250 G HN 2.644 nan 8.290 nan 0.000 0.599 251 G N -0.770 107.990 108.800 -0.068 0.000 2.855 251 G HA2 0.156 4.116 3.960 -0.000 0.000 0.352 251 G HA3 0.156 4.116 3.960 -0.000 0.000 0.352 251 G C 1.074 175.942 174.900 -0.054 0.000 1.415 251 G CA 0.674 45.748 45.100 -0.043 0.000 0.871 251 G HN 2.044 nan 8.290 nan 0.000 0.543 252 T N 0.331 114.843 114.554 -0.070 0.000 2.833 252 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 252 T C 2.521 177.107 174.700 -0.191 0.000 1.054 252 T CA 1.721 63.798 62.100 -0.038 0.000 1.135 252 T CB -0.170 68.731 68.868 0.055 0.000 0.869 252 T HN 0.451 nan 8.240 nan 0.000 0.466 253 I N 1.065 121.314 120.570 -0.534 0.000 2.202 253 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 253 I C 2.922 178.800 176.117 -0.398 0.000 1.091 253 I CA 1.267 62.092 61.300 -0.791 0.000 1.368 253 I CB -0.794 36.609 38.000 -0.994 0.000 1.058 253 I HN 0.306 nan 8.210 nan 0.000 0.410 254 G N 0.672 109.320 108.800 -0.253 0.000 2.440 254 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 254 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 254 G C 1.811 176.547 174.900 -0.273 0.000 1.154 254 G CA 1.271 46.244 45.100 -0.211 0.000 0.767 254 G HN 0.513 nan 8.290 nan 0.000 0.552 255 S N 0.385 116.015 115.700 -0.117 0.000 2.395 255 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 255 S C 1.799 176.392 174.600 -0.011 0.000 1.027 255 S CA 1.477 59.661 58.200 -0.027 0.000 0.965 255 S CB -0.160 63.151 63.200 0.184 0.000 0.812 255 S HN 0.234 nan 8.310 nan 0.000 0.482 256 D N 1.680 122.120 120.400 0.067 0.000 2.144 256 D HA 0.055 4.695 4.640 -0.000 0.000 0.200 256 D C 1.562 177.858 176.300 -0.007 0.000 0.978 256 D CA 0.771 54.898 54.000 0.211 0.000 0.833 256 D CB -0.142 40.854 40.800 0.326 0.000 0.961 256 D HN 0.377 nan 8.370 nan 0.000 0.470 257 I N 0.286 120.710 120.570 -0.243 0.000 3.793 257 I HA 0.020 4.190 4.170 -0.000 0.000 0.315 257 I C 0.249 176.092 176.117 -0.457 0.000 1.275 257 I CA 0.202 61.254 61.300 -0.414 0.000 1.214 257 I CB -0.660 36.890 38.000 -0.750 0.000 1.018 257 I HN -0.013 nan 8.210 nan 0.000 0.439 258 K N 0.742 120.770 120.400 -0.621 0.000 3.150 258 K HA -0.125 4.195 4.320 -0.000 0.000 0.267 258 K C -0.232 175.558 176.600 -1.351 0.000 1.028 258 K CA 0.007 55.516 56.287 -1.297 0.000 0.753 258 K CB -1.723 30.387 32.500 -0.650 0.000 1.288 258 K HN 0.064 nan 8.250 nan 0.000 0.473 259 V N 0.912 120.277 119.914 -0.916 0.000 2.267 259 V HA 0.055 4.175 4.120 -0.000 0.000 0.254 259 V C 1.129 177.033 176.094 -0.317 0.000 1.144 259 V CA -0.166 61.845 62.300 -0.481 0.000 0.992 259 V CB -0.445 31.224 31.823 -0.257 0.000 1.199 259 V HN 0.435 nan 8.190 nan 0.000 0.493 260 W N 3.681 124.978 121.300 -0.004 0.000 2.905 260 W HA 0.148 4.808 4.660 0.000 0.000 0.251 260 W C 1.201 177.718 176.519 -0.004 0.000 1.305 260 W CA -0.721 56.622 57.345 -0.004 0.000 1.465 260 W CB 0.285 29.744 29.460 -0.002 0.000 1.122 260 W HN 0.491 nan 8.180 nan 0.000 0.659 261 R N 0.323 120.925 120.500 0.170 0.000 2.774 261 R HA 0.339 4.679 4.340 -0.000 0.000 0.272 261 R C -1.533 174.799 176.300 0.052 0.000 1.000 261 R CA -0.976 55.187 56.100 0.106 0.000 0.906 261 R CB 1.103 31.463 30.300 0.100 0.000 1.227 261 R HN -0.264 nan 8.270 nan 0.000 0.468 262 D N 1.292 121.716 120.400 0.039 0.000 2.389 262 D HA 0.150 4.789 4.640 -0.000 0.000 0.247 262 D C 0.036 176.346 176.300 0.017 0.000 1.128 262 D CA -0.247 53.766 54.000 0.021 0.000 0.884 262 D CB 0.937 41.747 40.800 0.018 0.000 1.194 262 D HN 0.589 nan 8.370 nan 0.000 0.441 263 L N 2.657 123.884 121.223 0.007 0.000 3.184 263 L HA 0.114 4.454 4.340 -0.000 0.000 0.283 263 L C 1.398 178.269 176.870 0.002 0.000 1.218 263 L CA -0.046 54.798 54.840 0.008 0.000 1.028 263 L CB 0.246 42.310 42.059 0.008 0.000 1.400 263 L HN 0.462 nan 8.230 nan 0.000 0.591 264 S N -1.383 114.315 115.700 -0.004 0.000 2.535 264 S HA 0.158 4.628 4.470 -0.000 0.000 0.214 264 S C 1.455 176.054 174.600 -0.000 0.000 0.980 264 S CA 0.448 58.642 58.200 -0.010 0.000 0.907 264 S CB 0.504 63.682 63.200 -0.037 0.000 0.790 264 S HN 0.437 nan 8.310 nan 0.000 0.510 265 G N 1.015 109.817 108.800 0.005 0.000 2.198 265 G HA2 0.106 4.066 3.960 -0.000 0.000 0.257 265 G HA3 0.106 4.066 3.960 -0.000 0.000 0.257 265 G C 0.957 175.862 174.900 0.009 0.000 1.042 265 G CA 0.136 45.241 45.100 0.008 0.000 0.791 265 G HN 1.827 nan 8.290 nan 0.000 0.502 266 G N -1.443 107.361 108.800 0.007 0.000 2.249 266 G HA2 0.172 4.132 3.960 -0.000 0.000 0.273 266 G HA3 0.172 4.132 3.960 -0.000 0.000 0.273 266 G C 0.789 175.695 174.900 0.010 0.000 1.036 266 G CA 1.070 46.175 45.100 0.009 0.000 0.824 266 G HN 2.347 nan 8.290 nan 0.000 0.504 267 A N 0.139 122.962 122.820 0.006 0.000 2.477 267 A HA 0.532 4.852 4.320 -0.000 0.000 0.246 267 A C 0.785 178.379 177.584 0.016 0.000 1.078 267 A CA 0.592 52.636 52.037 0.011 0.000 0.770 267 A CB 0.302 19.304 19.000 0.004 0.000 1.011 267 A HN 0.878 nan 8.150 nan 0.000 0.494 268 D N 1.397 121.815 120.400 0.030 0.000 2.451 268 D HA 0.285 4.925 4.640 -0.000 0.000 0.259 268 D C 1.112 177.448 176.300 0.060 0.000 1.201 268 D CA -0.653 53.370 54.000 0.039 0.000 1.028 268 D CB 0.139 40.960 40.800 0.035 0.000 1.095 268 D HN 0.320 nan 8.370 nan 0.000 0.539 269 I N -0.188 120.427 120.570 0.074 0.000 2.208 269 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 269 I C 2.399 178.605 176.117 0.147 0.000 1.097 269 I CA 1.754 63.129 61.300 0.124 0.000 1.363 269 I CB -0.560 37.490 38.000 0.083 0.000 1.051 269 I HN 0.531 nan 8.210 nan 0.000 0.413 270 A N 0.501 123.378 122.820 0.095 0.000 1.908 270 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 270 A C 1.660 179.312 177.584 0.114 0.000 1.181 270 A CA 1.287 53.381 52.037 0.094 0.000 0.627 270 A CB -0.331 18.703 19.000 0.057 0.000 0.818 270 A HN 0.224 nan 8.150 nan 0.000 0.445 274 E N 1.129 121.453 120.200 0.205 0.000 2.051 274 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 274 E C 0.852 177.516 176.600 0.106 0.000 0.991 274 E CA 1.482 57.958 56.400 0.127 0.000 0.799 274 E CB 0.165 29.917 29.700 0.086 0.000 0.748 274 E HN 0.045 nan 8.360 nan 0.000 0.449 275 D N 0.249 120.716 120.400 0.113 0.000 2.123 275 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 275 D C 1.779 178.098 176.300 0.033 0.000 0.992 275 D CA 1.421 55.456 54.000 0.060 0.000 0.833 275 D CB -0.324 40.521 40.800 0.076 0.000 0.954 275 D HN 0.315 nan 8.370 nan 0.000 0.455 276 A N 0.602 123.484 122.820 0.102 0.000 1.873 276 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 276 A C 2.211 179.890 177.584 0.159 0.000 1.186 276 A CA 1.670 53.767 52.037 0.100 0.000 0.616 276 A CB -0.494 18.657 19.000 0.251 0.000 0.823 276 A HN 0.125 nan 8.150 nan 0.000 0.442 277 R N -0.198 120.392 120.500 0.150 0.000 2.081 277 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 277 R C 1.822 178.098 176.300 -0.039 0.000 1.131 277 R CA 1.784 57.898 56.100 0.023 0.000 0.960 277 R CB -0.247 30.087 30.300 0.057 0.000 0.856 277 R HN 0.541 nan 8.270 nan 0.000 0.436 278 N N 0.351 119.048 118.700 -0.006 0.000 2.188 278 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 278 N C 1.547 177.046 175.510 -0.018 0.000 1.018 278 N CA 1.450 54.490 53.050 -0.017 0.000 0.858 278 N CB -0.334 38.146 38.487 -0.012 0.000 0.989 278 N HN 0.303 nan 8.380 nan 0.000 0.426 279 A N 1.545 124.336 122.820 -0.049 0.000 1.969 279 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 279 A C 2.274 179.846 177.584 -0.021 0.000 1.169 279 A CA 0.660 52.654 52.037 -0.072 0.000 0.635 279 A CB -0.627 18.290 19.000 -0.139 0.000 0.810 279 A HN 0.254 nan 8.150 nan 0.000 0.445 280 L N -0.731 120.437 121.223 -0.092 0.000 2.017 280 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 280 L C 2.900 179.639 176.870 -0.220 0.000 1.073 280 L CA 1.577 56.276 54.840 -0.235 0.000 0.745 280 L CB -0.515 41.194 42.059 -0.583 0.000 0.894 280 L HN 0.432 nan 8.230 nan 0.000 0.432 281 A N -0.436 122.295 122.820 -0.147 0.000 1.902 281 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 281 A C 2.109 179.672 177.584 -0.035 0.000 1.181 281 A CA 1.692 53.661 52.037 -0.113 0.000 0.623 281 A CB -0.985 17.963 19.000 -0.088 0.000 0.818 281 A HN 0.551 nan 8.150 nan 0.000 0.443 282 F N 1.352 121.232 119.950 -0.116 0.000 2.126 282 F HA -0.183 4.344 4.527 0.000 0.000 0.299 282 F C 2.492 178.228 175.800 -0.107 0.000 1.096 282 F CA 2.037 59.991 58.000 -0.077 0.000 1.255 282 F CB -0.274 38.630 39.000 -0.159 0.000 0.997 282 F HN 0.195 nan 8.300 nan 0.000 0.479 283 S N 0.344 116.007 115.700 -0.060 0.000 2.368 283 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 283 S C 1.944 176.422 174.600 -0.203 0.000 1.029 283 S CA 1.163 59.288 58.200 -0.125 0.000 0.988 283 S CB -0.306 62.912 63.200 0.029 0.000 0.838 283 S HN 0.386 nan 8.310 nan 0.000 0.462 284 R N -0.253 120.029 120.500 -0.364 0.000 2.092 284 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 284 R C 2.005 178.275 176.300 -0.051 0.000 1.119 284 R CA 1.236 57.151 56.100 -0.310 0.000 0.970 284 R CB -0.313 29.800 30.300 -0.310 0.000 0.864 284 R HN 0.366 nan 8.270 nan 0.000 0.440 285 F N 0.496 120.304 119.950 -0.237 0.000 2.128 285 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 285 F C 1.856 177.531 175.800 -0.207 0.000 1.100 285 F CA 1.032 58.912 58.000 -0.199 0.000 1.260 285 F CB -0.147 38.729 39.000 -0.207 0.000 1.009 285 F HN -0.297 nan 8.300 nan 0.000 0.476 286 V N 0.144 119.805 119.914 -0.421 0.000 2.599 286 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 286 V C 2.298 178.266 176.094 -0.211 0.000 1.046 286 V CA 1.254 63.274 62.300 -0.467 0.000 1.065 286 V CB -0.346 31.070 31.823 -0.677 0.000 0.703 286 V HN 0.277 nan 8.190 nan 0.000 0.464 287 L N -0.357 120.804 121.223 -0.103 0.000 2.249 287 L HA 0.458 4.798 4.340 -0.000 0.000 0.207 287 L C 1.196 178.099 176.870 0.056 0.000 1.090 287 L CA 1.063 55.929 54.840 0.043 0.000 0.802 287 L CB -0.403 41.769 42.059 0.187 0.000 0.947 287 L HN 0.561 nan 8.230 nan 0.000 0.453 288 G N -1.128 107.713 108.800 0.069 0.000 2.373 288 G HA2 0.289 4.249 3.960 -0.000 0.000 0.634 288 G HA3 0.289 4.249 3.960 -0.000 0.000 0.634 288 G C -0.042 174.966 174.900 0.181 0.000 1.267 288 G CA -0.490 44.658 45.100 0.079 0.000 1.008 288 G HN 0.634 nan 8.290 nan 0.000 0.497 289 G N 0.000 108.874 108.800 0.124 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 45.184 45.100 0.139 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925